4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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

C108H129ClF9N13O17S2 — CID 158041781

IUPAC4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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
SMILESCOc1cc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)ccc1NC(=O)c1cn(C)c2ccccc12.COc1cc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)ccc1NC(=O)c1csc2ccccc12.O=C(Nc1ccc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C37H46F3N5O6.C36H43F3N4O6S.C35H40ClF3N4O5S/c1-42-21-30(29-5-3-4-6-32(29)42)35(47)41-31-12-7-24(17-33(31)50-2)18-34(46)45-20-26(44-15-13-43(14-16-44)23-37(38,39)40)19-27(45)22-51-28-10-8-25(9-11-28)36(48)49;1-48-31-16-23(6-11-30(31)40-34(45)29-21-50-32-5-3-2-4-28(29)32)17-33(44)43-19-25(42-14-12-41(13-15-42)22-36(37,38)39)18-26(43)20-49-27-9-7-24(8-10-27)35(46)47;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/h3-7,12,17,21,25-28H,8-11,13-16,18-20,22-23H2,1-2H3,(H,41,47)(H,48,49);2-6,11,16,21,24-27H,7-10,12-15,17-20,22H2,1H3,(H,40,45)(H,46,47);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t25?,26-,27-,28?;24?,25-,26-,27?;23?,24-,25-,26?/m000/s1
InChIKeyFIKZPEVSVUQTAO-JALLDHESSA-N
MW2151.86 g/mol
LogP16.46
Rot. Bonds32

About 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 158041781) has the molecular formula C108H129ClF9N13O17S2 and a molecular weight of 2151.86 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 Name4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 CID158041781
Molecular FormulaC108H129ClF9N13O17S2
Molecular Weight2151.86 g/mol
Exact Mass2149.86
IUPAC Name4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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
SMILESCOc1cc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)ccc1NC(=O)c1cn(C)c2ccccc12.COc1cc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)ccc1NC(=O)c1csc2ccccc12.O=C(Nc1ccc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C37H46F3N5O6.C36H43F3N4O6S.C35H40ClF3N4O5S/c1-42-21-30(29-5-3-4-6-32(29)42)35(47)41-31-12-7-24(17-33(31)50-2)18-34(46)45-20-26(44-15-13-43(14-16-44)23-37(38,39)40)19-27(45)22-51-28-10-8-25(9-11-28)36(48)49;1-48-31-16-23(6-11-30(31)40-34(45)29-21-50-32-5-3-2-4-28(29)32)17-33(44)43-19-25(42-14-12-41(13-15-42)22-36(37,38)39)18-26(43)20-49-27-9-7-24(8-10-27)35(46)47;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/h3-7,12,17,21,25-28H,8-11,13-16,18-20,22-23H2,1-2H3,(H,41,47)(H,48,49);2-6,11,16,21,24-27H,7-10,12-15,17-20,22H2,1H3,(H,40,45)(H,46,47);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t25?,26-,27-,28?;24?,25-,26-,27?;23?,24-,25-,26?/m000/s1
InChIKeyFIKZPEVSVUQTAO-JALLDHESSA-N
XLogP16.46
TPSA330.65 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002151.86
LogP ≤ 516.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 158041781) is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 COc1cc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)ccc1NC(=O)c1cn(C)c2ccccc12.COc1cc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)ccc1NC(=O)c1csc2ccccc12.O=C(Nc1ccc(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-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 FIKZPEVSVUQTAO-JALLDHESSA-N. The full InChI is InChI=1S/C37H46F3N5O6.C36H43F3N4O6S.C35H40ClF3N4O5S/c1-42-21-30(29-5-3-4-6-32(29)42)35(47)41-31-12-7-24(17-33(31)50-2)18-34(46)45-20-26(44-15-13-43(14-16-44)23-37(38,39)40)19-27(45)22-51-28-10-8-25(9-11-28)36(48)49;1-48-31-16-23(6-11-30(31)40-34(45)29-21-50-32-5-3-2-4-28(29)32)17-33(44)43-19-25(42-14-12-41(13-15-42)22-36(37,38)39)18-26(43)20-49-27-9-7-24(8-10-27)35(46)47;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/h3-7,12,17,21,25-28H,8-11,13-16,18-20,22-23H2,1-2H3,(H,41,47)(H,48,49);2-6,11,16,21,24-27H,7-10,12-15,17-20,22H2,1H3,(H,40,45)(H,46,47);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t25?,26-,27-,28?;24?,25-,26-,27?;23?,24-,25-,26?/m000/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 2151.86 g/mol, XLogP of 16.46, 32 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-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-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-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 158041781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).