4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
C177H206Cl6F16N24O26 — CID 159437365
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12.O=C(Nc1ccc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12
InChIInChI=1S/2C36H43ClF3N5O5.C35H40Cl2F3N5O5.C35H40ClF4N5O5.C35H40ClF3N4O6/c2*1-42-20-29(28-4-2-3-5-32(28)42)34(47)41-31-11-6-23(16-30(31)37)17-33(46)45-19-25(44-14-12-43(13-15-44)22-36(38,39)40)18-26(45)21-50-27-9-7-24(8-10-27)35(48)49;36-28-16-31(42-33(47)27-17-41-30-4-2-1-3-26(27)30)29(37)13-22(28)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49;36-28-13-22(29(37)16-31(28)42-33(47)27-17-41-30-4-2-1-3-26(27)30)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49;36-29-15-22(5-10-30(29)40-33(45)28-20-49-31-4-2-1-3-27(28)31)16-32(44)43-18-24(42-13-11-41(12-14-42)21-35(37,38)39)17-25(43)19-48-26-8-6-23(7-9-26)34(46)47/h2*2-6,11,16,20,24-27H,7-10,12-15,17-19,21-22H2,1H3,(H,41,47)(H,48,49);2*1-4,13,16-17,21,23-25,41H,5-12,14-15,18-20H2,(H,42,47)(H,48,49);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t2*24?,25-,26-,27?;2*21?,23-,24-,25?;23?,24-,25-,26?/m00000/s1
InChIKeyLRSZZZZNAOZZCV-DESBMXGRSA-N
MW3602.42 g/mol
LogP28.21
Rot. Bonds50
About 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 159437365) has the molecular formula C177H206Cl6F16N24O26 and a molecular weight of 3602.42 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid |
|---|---|
| PubChem CID | 159437365 |
| Molecular Formula | C177H206Cl6F16N24O26 |
| Molecular Weight | 3602.42 g/mol |
| Exact Mass | 3597.34 |
| IUPAC Name | 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid |
| SMILES | Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12.O=C(Nc1ccc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12 |
| InChI | InChI=1S/2C36H43ClF3N5O5.C35H40Cl2F3N5O5.C35H40ClF4N5O5.C35H40ClF3N4O6/c2*1-42-20-29(28-4-2-3-5-32(28)42)34(47)41-31-11-6-23(16-30(31)37)17-33(46)45-19-25(44-14-12-43(13-15-44)22-36(38,39)40)18-26(45)21-50-27-9-7-24(8-10-27)35(48)49;36-28-16-31(42-33(47)27-17-41-30-4-2-1-3-26(27)30)29(37)13-22(28)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49;36-28-13-22(29(37)16-31(28)42-33(47)27-17-41-30-4-2-1-3-26(27)30)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49;36-29-15-22(5-10-30(29)40-33(45)28-20-49-31-4-2-1-3-27(28)31)16-32(44)43-18-24(42-13-11-41(12-14-42)21-35(37,38)39)17-25(43)19-48-26-8-6-23(7-9-26)34(46)47/h2*2-6,11,16,20,24-27H,7-10,12-15,17-19,21-22H2,1H3,(H,41,47)(H,48,49);2*1-4,13,16-17,21,23-25,41H,5-12,14-15,18-20H2,(H,42,47)(H,48,49);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t2*24?,25-,26-,27?;2*21?,23-,24-,25?;23?,24-,25-,26?/m00000/s1 |
| InChIKey | LRSZZZZNAOZZCV-DESBMXGRSA-N |
| XLogP | 28.21 |
| TPSA | 566.68 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 249 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3602.42 |
| LogP ≤ 5 | 28.21 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 159437365) is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12.O=C(Nc1ccc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is LRSZZZZNAOZZCV-DESBMXGRSA-N. The full InChI is InChI=1S/2C36H43ClF3N5O5.C35H40Cl2F3N5O5.C35H40ClF4N5O5.C35H40ClF3N4O6/c2*1-42-20-29(28-4-2-3-5-32(28)42)34(47)41-31-11-6-23(16-30(31)37)17-33(46)45-19-25(44-14-12-43(13-15-44)22-36(38,39)40)18-26(45)21-50-27-9-7-24(8-10-27)35(48)49;36-28-16-31(42-33(47)27-17-41-30-4-2-1-3-26(27)30)29(37)13-22(28)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49;36-28-13-22(29(37)16-31(28)42-33(47)27-17-41-30-4-2-1-3-26(27)30)14-32(46)45-18-23(44-11-9-43(10-12-44)20-35(38,39)40)15-24(45)19-50-25-7-5-21(6-8-25)34(48)49;36-29-15-22(5-10-30(29)40-33(45)28-20-49-31-4-2-1-3-27(28)31)16-32(44)43-18-24(42-13-11-41(12-14-42)21-35(37,38)39)17-25(43)19-48-26-8-6-23(7-9-26)34(46)47/h2*2-6,11,16,20,24-27H,7-10,12-15,17-19,21-22H2,1H3,(H,41,47)(H,48,49);2*1-4,13,16-17,21,23-25,41H,5-12,14-15,18-20H2,(H,42,47)(H,48,49);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t2*24?,25-,26-,27?;2*21?,23-,24-,25?;23?,24-,25-,26?/m00000/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 3602.42 g/mol, XLogP of 28.21, 50 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159437365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159437365 — identifiers, structure, computed properties (public domain)
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