(2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C168H191Cl6F16N11O24 — CID 157054417

IUPAC(2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.CC1(C)[C@H]2CC[C@H](COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)[C@@H]1C2.CCc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C31H34F5N3O4.C29H29Cl2F5N2O4.2C29H32Cl2F2N2O4.2C25H32FNO4/c32-21-11-27(30(41)42)39(14-21)29(40)24-12-23(18-1-2-18)28(13-25(24)33)43-16-17-5-7-38(8-6-17)15-22-9-20(31(34,35)36)10-26(37-22)19-3-4-19;30-18-7-17(8-19(31)9-18)26(29(34,35)36)37-5-3-15(4-6-37)14-42-25-12-23(33)22(11-21(25)16-1-2-16)27(39)38-13-20(32)10-24(38)28(40)41;1-16(19-8-20(30)10-21(31)9-19)34-6-4-17(5-7-34)15-39-27-13-25(33)24(12-23(27)18-2-3-18)28(36)35-14-22(32)11-26(35)29(37)38;30-20-9-18(10-21(31)11-20)15-34-6-3-17(4-7-34)5-8-39-27-14-25(33)24(13-23(27)19-1-2-19)28(36)35-16-22(32)12-26(35)29(37)38;1-25(2)16-8-7-15(19(25)10-16)13-31-22-12-20(26)18(11-17(22)14-5-6-14)23(28)27-9-3-4-21(27)24(29)30;1-2-18-9-19(23(28)27-5-3-4-21(27)24(29)30)20(26)10-22(18)31-14-25-11-15-6-16(12-25)8-17(7-15)13-25/h9-10,12-13,17-19,21,27H,1-8,11,14-16H2,(H,41,42);7-9,11-12,15-16,20,24,26H,1-6,10,13-14H2,(H,40,41);8-10,12-13,16-18,22,26H,2-7,11,14-15H2,1H3,(H,37,38);9-11,13-14,17,19,22,26H,1-8,12,15-16H2,(H,37,38);11-12,14-16,19,21H,3-10,13H2,1-2H3,(H,29,30);9-10,15-17,21H,2-8,11-14H2,1H3,(H,29,30)/t21-,27+;20-,24+,26?;16?,22-,26+;22-,26+;15-,16+,19+,21+;15?,16?,17?,21-,25?/m111110/s1
InChIKeyAAOUZRWBBUWKOY-TZZHOGFESA-N
MW3265.11 g/mol
LogP35.31
Rot. Bonds46

About (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 157054417) has the molecular formula C168H191Cl6F16N11O24 and a molecular weight of 3265.11 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID157054417
Molecular FormulaC168H191Cl6F16N11O24
Molecular Weight3265.11 g/mol
Exact Mass3260.19
IUPAC Name(2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.CC1(C)[C@H]2CC[C@H](COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)[C@@H]1C2.CCc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C31H34F5N3O4.C29H29Cl2F5N2O4.2C29H32Cl2F2N2O4.2C25H32FNO4/c32-21-11-27(30(41)42)39(14-21)29(40)24-12-23(18-1-2-18)28(13-25(24)33)43-16-17-5-7-38(8-6-17)15-22-9-20(31(34,35)36)10-26(37-22)19-3-4-19;30-18-7-17(8-19(31)9-18)26(29(34,35)36)37-5-3-15(4-6-37)14-42-25-12-23(33)22(11-21(25)16-1-2-16)27(39)38-13-20(32)10-24(38)28(40)41;1-16(19-8-20(30)10-21(31)9-19)34-6-4-17(5-7-34)15-39-27-13-25(33)24(12-23(27)18-2-3-18)28(36)35-14-22(32)11-26(35)29(37)38;30-20-9-18(10-21(31)11-20)15-34-6-3-17(4-7-34)5-8-39-27-14-25(33)24(13-23(27)19-1-2-19)28(36)35-16-22(32)12-26(35)29(37)38;1-25(2)16-8-7-15(19(25)10-16)13-31-22-12-20(26)18(11-17(22)14-5-6-14)23(28)27-9-3-4-21(27)24(29)30;1-2-18-9-19(23(28)27-5-3-4-21(27)24(29)30)20(26)10-22(18)31-14-25-11-15-6-16(12-25)8-17(7-15)13-25/h9-10,12-13,17-19,21,27H,1-8,11,14-16H2,(H,41,42);7-9,11-12,15-16,20,24,26H,1-6,10,13-14H2,(H,40,41);8-10,12-13,16-18,22,26H,2-7,11,14-15H2,1H3,(H,37,38);9-11,13-14,17,19,22,26H,1-8,12,15-16H2,(H,37,38);11-12,14-16,19,21H,3-10,13H2,1-2H3,(H,29,30);9-10,15-17,21H,2-8,11-14H2,1H3,(H,29,30)/t21-,27+;20-,24+,26?;16?,22-,26+;22-,26+;15-,16+,19+,21+;15?,16?,17?,21-,25?/m111110/s1
InChIKeyAAOUZRWBBUWKOY-TZZHOGFESA-N
XLogP35.31
TPSA426.89 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003265.11
LogP ≤ 535.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 157054417) is (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.CC1(C)[C@H]2CC[C@H](COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)[C@@H]1C2.CCc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AAOUZRWBBUWKOY-TZZHOGFESA-N. The full InChI is InChI=1S/C31H34F5N3O4.C29H29Cl2F5N2O4.2C29H32Cl2F2N2O4.2C25H32FNO4/c32-21-11-27(30(41)42)39(14-21)29(40)24-12-23(18-1-2-18)28(13-25(24)33)43-16-17-5-7-38(8-6-17)15-22-9-20(31(34,35)36)10-26(37-22)19-3-4-19;30-18-7-17(8-19(31)9-18)26(29(34,35)36)37-5-3-15(4-6-37)14-42-25-12-23(33)22(11-21(25)16-1-2-16)27(39)38-13-20(32)10-24(38)28(40)41;1-16(19-8-20(30)10-21(31)9-19)34-6-4-17(5-7-34)15-39-27-13-25(33)24(12-23(27)18-2-3-18)28(36)35-14-22(32)11-26(35)29(37)38;30-20-9-18(10-21(31)11-20)15-34-6-3-17(4-7-34)5-8-39-27-14-25(33)24(13-23(27)19-1-2-19)28(36)35-16-22(32)12-26(35)29(37)38;1-25(2)16-8-7-15(19(25)10-16)13-31-22-12-20(26)18(11-17(22)14-5-6-14)23(28)27-9-3-4-21(27)24(29)30;1-2-18-9-19(23(28)27-5-3-4-21(27)24(29)30)20(26)10-22(18)31-14-25-11-15-6-16(12-25)8-17(7-15)13-25/h9-10,12-13,17-19,21,27H,1-8,11,14-16H2,(H,41,42);7-9,11-12,15-16,20,24,26H,1-6,10,13-14H2,(H,40,41);8-10,12-13,16-18,22,26H,2-7,11,14-15H2,1H3,(H,37,38);9-11,13-14,17,19,22,26H,1-8,12,15-16H2,(H,37,38);11-12,14-16,19,21H,3-10,13H2,1-2H3,(H,29,30);9-10,15-17,21H,2-8,11-14H2,1H3,(H,29,30)/t21-,27+;20-,24+,26?;16?,22-,26+;22-,26+;15-,16+,19+,21+;15?,16?,17?,21-,25?/m111110/s1.
What are the key properties of (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 3265.11 g/mol, XLogP of 35.31, 46 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157054417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).