4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

C164H197F28N27O14S5 — CID 167539141

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1cnc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/2C24H29F4N5O2.C24H29F4N3O2S.2C23H28F4N4O2S.2C23H27F4N3O2S/c2*1-14-11-31-22(32-12-14)18(23(6-7-23)24(26,27)28)10-20(34)30-13-16(33(2)3)8-15-4-5-17(21(29)35)19(25)9-15;1-14-4-7-20(34-14)18(23(8-9-23)24(26,27)28)12-21(32)30-13-16(31(2)3)10-15-5-6-17(22(29)33)19(25)11-15;2*1-13-11-30-21(34-13)17(22(6-7-22)23(25,26)27)10-19(32)29-12-15(31(2)3)8-14-4-5-16(20(28)33)18(24)9-14;2*1-30(2)15(10-14-5-6-16(21(28)32)18(24)11-14)13-29-20(31)12-17(19-4-3-9-33-19)22(7-8-22)23(25,26)27/h2*4-5,9,11-12,16,18H,6-8,10,13H2,1-3H3,(H2,29,35)(H,30,34);4-7,11,16,18H,8-10,12-13H2,1-3H3,(H2,29,33)(H,30,32);2*4-5,9,11,15,17H,6-8,10,12H2,1-3H3,(H2,28,33)(H,29,32);2*3-6,9,11,15,17H,7-8,10,12-13H2,1-2H3,(H2,28,32)(H,29,31)/t16-,18+;2*16-,18-;15-,17+;15-,17-;15-,17+;15-,17-/m0000000/s1
InChIKeyAYBYLJPRJXHXDD-MAFIEMNJSA-N
MW3462.83 g/mol
LogP26.43
Rot. Bonds70

About 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 167539141) has the molecular formula C164H197F28N27O14S5 and a molecular weight of 3462.83 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID167539141
Molecular FormulaC164H197F28N27O14S5
Molecular Weight3462.83 g/mol
Exact Mass3460.37
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1cnc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/2C24H29F4N5O2.C24H29F4N3O2S.2C23H28F4N4O2S.2C23H27F4N3O2S/c2*1-14-11-31-22(32-12-14)18(23(6-7-23)24(26,27)28)10-20(34)30-13-16(33(2)3)8-15-4-5-17(21(29)35)19(25)9-15;1-14-4-7-20(34-14)18(23(8-9-23)24(26,27)28)12-21(32)30-13-16(31(2)3)10-15-5-6-17(22(29)33)19(25)11-15;2*1-13-11-30-21(34-13)17(22(6-7-22)23(25,26)27)10-19(32)29-12-15(31(2)3)8-14-4-5-16(20(28)33)18(24)9-14;2*1-30(2)15(10-14-5-6-16(21(28)32)18(24)11-14)13-29-20(31)12-17(19-4-3-9-33-19)22(7-8-22)23(25,26)27/h2*4-5,9,11-12,16,18H,6-8,10,13H2,1-3H3,(H2,29,35)(H,30,34);4-7,11,16,18H,8-10,12-13H2,1-3H3,(H2,29,33)(H,30,32);2*4-5,9,11,15,17H,6-8,10,12H2,1-3H3,(H2,28,33)(H,29,32);2*3-6,9,11,15,17H,7-8,10,12-13H2,1-2H3,(H2,28,32)(H,29,31)/t16-,18+;2*16-,18-;15-,17+;15-,17-;15-,17+;15-,17-/m0000000/s1
InChIKeyAYBYLJPRJXHXDD-MAFIEMNJSA-N
XLogP26.43
TPSA605.35 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds70
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003462.83
LogP ≤ 526.43
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Analyze 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 167539141) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is CN(C)[C@H](CNC(=O)C[C@@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1cnc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is AYBYLJPRJXHXDD-MAFIEMNJSA-N. The full InChI is InChI=1S/2C24H29F4N5O2.C24H29F4N3O2S.2C23H28F4N4O2S.2C23H27F4N3O2S/c2*1-14-11-31-22(32-12-14)18(23(6-7-23)24(26,27)28)10-20(34)30-13-16(33(2)3)8-15-4-5-17(21(29)35)19(25)9-15;1-14-4-7-20(34-14)18(23(8-9-23)24(26,27)28)12-21(32)30-13-16(31(2)3)10-15-5-6-17(22(29)33)19(25)11-15;2*1-13-11-30-21(34-13)17(22(6-7-22)23(25,26)27)10-19(32)29-12-15(31(2)3)8-14-4-5-16(20(28)33)18(24)9-14;2*1-30(2)15(10-14-5-6-16(21(28)32)18(24)11-14)13-29-20(31)12-17(19-4-3-9-33-19)22(7-8-22)23(25,26)27/h2*4-5,9,11-12,16,18H,6-8,10,13H2,1-3H3,(H2,29,35)(H,30,34);4-7,11,16,18H,8-10,12-13H2,1-3H3,(H2,29,33)(H,30,32);2*4-5,9,11,15,17H,6-8,10,12H2,1-3H3,(H2,28,33)(H,29,32);2*3-6,9,11,15,17H,7-8,10,12-13H2,1-2H3,(H2,28,32)(H,29,31)/t16-,18+;2*16-,18-;15-,17+;15-,17-;15-,17+;15-,17-/m0000000/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 3462.83 g/mol, XLogP of 26.43, 70 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 167539141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).