4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C141H159Cl5F15N17O22S — CID 159203482

About 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(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-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 159203482) has the molecular formula C141H159Cl5F15N17O22S and a molecular weight of 2938.22 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]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)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 159203482
• Molecular Formula: C141H159Cl5F15N17O22S
• Molecular Weight: 2938.22 g/mol
• Exact Mass: 2933.98
• IUPAC Name: 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: Cn1cc(C(=O)Nc2cc(F)c(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)c1coc2ccccc12.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)c1coc2ccccc12.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)c1csc2ccccc12
• InChI: InChI=1S/C36H42ClF4N5O5.C35H39Cl2F3N4O6.C35H39ClF4N4O6.C35H39ClF4N4O5S/c1-43-19-28(27-4-2-3-5-32(27)43)34(48)42-31-17-30(38)23(14-29(31)37)15-33(47)46-18-24(45-12-10-44(11-13-45)21-36(39,40)41)16-25(46)20-51-26-8-6-22(7-9-26)35(49)50;36-28-16-30(41-33(46)27-19-50-31-4-2-1-3-26(27)31)29(37)13-22(28)14-32(45)44-17-23(43-11-9-42(10-12-43)20-35(38,39)40)15-24(44)18-49-25-7-5-21(6-8-25)34(47)48;2*36-28-13-22(29(37)16-30(28)41-33(46)27-19-50-31-4-2-1-3-26(27)31)14-32(45)44-17-23(43-11-9-42(10-12-43)20-35(38,39)40)15-24(44)18-49-25-7-5-21(6-8-25)34(47)48/h2-5,14,17,19,22,24-26H,6-13,15-16,18,20-21H2,1H3,(H,42,48)(H,49,50);3*1-4,13,16,19,21,23-25H,5-12,14-15,17-18,20H2,(H,41,46)(H,47,48)/t22?,24-,25-,26?;3*21?,23-,24-,25?/m0000/s1
• InChIKey: KPOWAKZGOFQMRI-YEBZTRAISA-N
• XLogP: 24.05
• TPSA: 440.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2938.22
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]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)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 159203482) is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]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)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]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)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(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)c1coc2ccccc12.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)c1coc2ccccc12.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)c1csc2ccccc12.

What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is KPOWAKZGOFQMRI-YEBZTRAISA-N. The full InChI is InChI=1S/C36H42ClF4N5O5.C35H39Cl2F3N4O6.C35H39ClF4N4O6.C35H39ClF4N4O5S/c1-43-19-28(27-4-2-3-5-32(27)43)34(48)42-31-17-30(38)23(14-29(31)37)15-33(47)46-18-24(45-12-10-44(11-13-45)21-36(39,40)41)16-25(46)20-51-26-8-6-22(7-9-26)35(49)50;36-28-16-30(41-33(46)27-19-50-31-4-2-1-3-26(27)31)29(37)13-22(28)14-32(45)44-17-23(43-11-9-42(10-12-43)20-35(38,39)40)15-24(44)18-49-25-7-5-21(6-8-25)34(47)48;2*36-28-13-22(29(37)16-30(28)41-33(46)27-19-50-31-4-2-1-3-26(27)31)14-32(45)44-17-23(43-11-9-42(10-12-43)20-35(38,39)40)15-24(44)18-49-25-7-5-21(6-8-25)34(47)48/h2-5,14,17,19,22,24-26H,6-13,15-16,18,20-21H2,1H3,(H,42,48)(H,49,50);3*1-4,13,16,19,21,23-25H,5-12,14-15,17-18,20H2,(H,41,46)(H,47,48)/t22?,24-,25-,26?;3*21?,23-,24-,25?/m0000/s1.

What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(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-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 2938.22 g/mol, XLogP of 24.05, 40 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]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)-2,5-dichlorophenyl]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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159203482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).