(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide

C184H228F11N35O35S — CID 158502000

IUPAC(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide
SMILESC[C@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1.C[C@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccccc2OC(F)(F)F)CC1.Cc1cncnc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.Cc1nc2c(s1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c3ccc(F)cc3C#N)CC1)C2.Cn1ncc2c1CN(C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c3ccc(F)cc3C#N)CC1)C2.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCNCC2)CC1.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CC[C@@H](O)C2)CC1.O=C(NCC1CCN(c2ccccc2OC(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1CCCC1
InChIInChI=1S/C26H32F3N3O5.C26H31FN4O4.C23H27FN6O4.C23H26FN5O4S.C23H29N5O4.C21H28F3N3O5.C21H28FN5O4.C21H27FN4O5/c1-17(19-8-4-3-5-9-19)31(2)25(36)23(34)22(33)24(35)30-16-18-12-14-32(15-13-18)20-10-6-7-11-21(20)37-26(27,28)29;1-17(19-6-4-3-5-7-19)30(2)26(35)24(33)23(32)25(34)29-16-18-10-12-31(13-11-18)22-9-8-21(27)14-20(22)15-28;1-28-19-13-30(12-16(19)11-27-28)23(34)21(32)20(31)22(33)26-10-14-4-6-29(7-5-14)18-3-2-17(24)8-15(18)9-25;1-13-27-17-11-29(12-19(17)34-13)23(33)21(31)20(30)22(32)26-10-14-4-6-28(7-5-14)18-3-2-16(24)8-15(18)9-25;1-15-10-24-14-26-21(15)27-8-6-16(7-9-27)11-25-22(31)19(29)20(30)23(32)28-12-17-4-2-3-5-18(17)13-28;22-21(23,24)32-16-6-2-1-5-15(16)26-11-7-14(8-12-26)13-25-19(30)17(28)18(29)20(31)27-9-3-4-10-27;22-16-1-2-17(15(11-16)12-23)26-7-3-14(4-8-26)13-25-20(30)18(28)19(29)21(31)27-9-5-24-6-10-27;22-15-1-2-17(14(9-15)10-23)25-6-3-13(4-7-25)11-24-20(30)18(28)19(29)21(31)26-8-5-16(27)12-26/h3-11,17-18,22-23,33-34H,12-16H2,1-2H3,(H,30,35);3-9,14,17-18,23-24,32-33H,10-13,16H2,1-2H3,(H,29,34);2-3,8,11,14,20-21,31-32H,4-7,10,12-13H2,1H3,(H,26,33);2-3,8,14,20-21,30-31H,4-7,10-12H2,1H3,(H,26,32);2-5,10,14,16,19-20,29-30H,6-9,11-13H2,1H3,(H,25,31);1-2,5-6,14,17-18,28-29H,3-4,7-13H2,(H,25,30);1-2,11,14,18-19,24,28-29H,3-10,13H2,(H,25,30);1-2,9,13,16,18-19,27-29H,3-8,11-12H2,(H,24,30)/t17-,22-,23-;17-,23-,24-;2*20-,21-;19-,20-;17-,18-;18-,19-;16-,18-,19-/m11111111/s1
InChIKeyHJZUEQHOEHLVNJ-RBXKHBOKSA-N
MW3731.10 g/mol
LogP6.09
Rot. Bonds54

About (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide

(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide (PubChem CID 158502000) has the molecular formula C184H228F11N35O35S and a molecular weight of 3731.10 g/mol. Its IUPAC name is (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide
PubChem CID158502000
Molecular FormulaC184H228F11N35O35S
Molecular Weight3731.10 g/mol
Exact Mass3728.67
IUPAC Name(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide
SMILESC[C@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1.C[C@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccccc2OC(F)(F)F)CC1.Cc1cncnc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.Cc1nc2c(s1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c3ccc(F)cc3C#N)CC1)C2.Cn1ncc2c1CN(C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c3ccc(F)cc3C#N)CC1)C2.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCNCC2)CC1.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CC[C@@H](O)C2)CC1.O=C(NCC1CCN(c2ccccc2OC(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1CCCC1
InChIInChI=1S/C26H32F3N3O5.C26H31FN4O4.C23H27FN6O4.C23H26FN5O4S.C23H29N5O4.C21H28F3N3O5.C21H28FN5O4.C21H27FN4O5/c1-17(19-8-4-3-5-9-19)31(2)25(36)23(34)22(33)24(35)30-16-18-12-14-32(15-13-18)20-10-6-7-11-21(20)37-26(27,28)29;1-17(19-6-4-3-5-7-19)30(2)26(35)24(33)23(32)25(34)29-16-18-10-12-31(13-11-18)22-9-8-21(27)14-20(22)15-28;1-28-19-13-30(12-16(19)11-27-28)23(34)21(32)20(31)22(33)26-10-14-4-6-29(7-5-14)18-3-2-17(24)8-15(18)9-25;1-13-27-17-11-29(12-19(17)34-13)23(33)21(31)20(30)22(32)26-10-14-4-6-28(7-5-14)18-3-2-16(24)8-15(18)9-25;1-15-10-24-14-26-21(15)27-8-6-16(7-9-27)11-25-22(31)19(29)20(30)23(32)28-12-17-4-2-3-5-18(17)13-28;22-21(23,24)32-16-6-2-1-5-15(16)26-11-7-14(8-12-26)13-25-19(30)17(28)18(29)20(31)27-9-3-4-10-27;22-16-1-2-17(15(11-16)12-23)26-7-3-14(4-8-26)13-25-20(30)18(28)19(29)21(31)27-9-5-24-6-10-27;22-15-1-2-17(14(9-15)10-23)25-6-3-13(4-7-25)11-24-20(30)18(28)19(29)21(31)26-8-5-16(27)12-26/h3-11,17-18,22-23,33-34H,12-16H2,1-2H3,(H,30,35);3-9,14,17-18,23-24,32-33H,10-13,16H2,1-2H3,(H,29,34);2-3,8,11,14,20-21,31-32H,4-7,10,12-13H2,1H3,(H,26,33);2-3,8,14,20-21,30-31H,4-7,10-12H2,1H3,(H,26,32);2-5,10,14,16,19-20,29-30H,6-9,11-13H2,1H3,(H,25,31);1-2,5-6,14,17-18,28-29H,3-4,7-13H2,(H,25,30);1-2,11,14,18-19,24,28-29H,3-10,13H2,(H,25,30);1-2,9,13,16,18-19,27-29H,3-8,11-12H2,(H,24,30)/t17-,22-,23-;17-,23-,24-;2*20-,21-;19-,20-;17-,18-;18-,19-;16-,18-,19-/m11111111/s1
InChIKeyHJZUEQHOEHLVNJ-RBXKHBOKSA-N
XLogP6.09
TPSA971.04 Ų
H-Bond Donors26
H-Bond Acceptors55
Rotatable Bonds54
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003731.10
LogP ≤ 56.09
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1055

Analyze (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide?
The IUPAC name of (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide (CID 158502000) is (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide.
What is the SMILES notation for (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide?
The canonical SMILES for (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide is C[C@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1.C[C@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccccc2OC(F)(F)F)CC1.Cc1cncnc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.Cc1nc2c(s1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c3ccc(F)cc3C#N)CC1)C2.Cn1ncc2c1CN(C(=O)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c3ccc(F)cc3C#N)CC1)C2.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCNCC2)CC1.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CC[C@@H](O)C2)CC1.O=C(NCC1CCN(c2ccccc2OC(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1CCCC1.
What is the InChIKey of (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide?
The InChIKey is HJZUEQHOEHLVNJ-RBXKHBOKSA-N. The full InChI is InChI=1S/C26H32F3N3O5.C26H31FN4O4.C23H27FN6O4.C23H26FN5O4S.C23H29N5O4.C21H28F3N3O5.C21H28FN5O4.C21H27FN4O5/c1-17(19-8-4-3-5-9-19)31(2)25(36)23(34)22(33)24(35)30-16-18-12-14-32(15-13-18)20-10-6-7-11-21(20)37-26(27,28)29;1-17(19-6-4-3-5-7-19)30(2)26(35)24(33)23(32)25(34)29-16-18-10-12-31(13-11-18)22-9-8-21(27)14-20(22)15-28;1-28-19-13-30(12-16(19)11-27-28)23(34)21(32)20(31)22(33)26-10-14-4-6-29(7-5-14)18-3-2-17(24)8-15(18)9-25;1-13-27-17-11-29(12-19(17)34-13)23(33)21(31)20(30)22(32)26-10-14-4-6-28(7-5-14)18-3-2-16(24)8-15(18)9-25;1-15-10-24-14-26-21(15)27-8-6-16(7-9-27)11-25-22(31)19(29)20(30)23(32)28-12-17-4-2-3-5-18(17)13-28;22-21(23,24)32-16-6-2-1-5-15(16)26-11-7-14(8-12-26)13-25-19(30)17(28)18(29)20(31)27-9-3-4-10-27;22-16-1-2-17(15(11-16)12-23)26-7-3-14(4-8-26)13-25-20(30)18(28)19(29)21(31)27-9-5-24-6-10-27;22-15-1-2-17(14(9-15)10-23)25-6-3-13(4-7-25)11-24-20(30)18(28)19(29)21(31)26-8-5-16(27)12-26/h3-11,17-18,22-23,33-34H,12-16H2,1-2H3,(H,30,35);3-9,14,17-18,23-24,32-33H,10-13,16H2,1-2H3,(H,29,34);2-3,8,11,14,20-21,31-32H,4-7,10,12-13H2,1H3,(H,26,33);2-3,8,14,20-21,30-31H,4-7,10-12H2,1H3,(H,26,32);2-5,10,14,16,19-20,29-30H,6-9,11-13H2,1H3,(H,25,31);1-2,5-6,14,17-18,28-29H,3-4,7-13H2,(H,25,30);1-2,11,14,18-19,24,28-29H,3-10,13H2,(H,25,30);1-2,9,13,16,18-19,27-29H,3-8,11-12H2,(H,24,30)/t17-,22-,23-;17-,23-,24-;2*20-,21-;19-,20-;17-,18-;18-,19-;16-,18-,19-/m11111111/s1.
What are the key properties of (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide?
(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide has a molecular weight of 3731.10 g/mol, XLogP of 6.09, 54 rotatable bonds, 26 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-N'-methyl-N'-[(1R)-1-phenylethyl]butanediamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-piperazin-1-ylbutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(5-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1R)-1-phenylethyl]-N'-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanediamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide is sourced from PubChem (CID 158502000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).