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-[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

Name: 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-[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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C72H86ClF6N9O11S — CID 159445002

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-[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.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.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;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);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t25?,26-,27-,28?;23?,24-,25-,26?/m00/s1

InChIKeyLSQMZZCUWVABPJ-WZTFTTFXSA-N

MW1435.04 g/mol

LogP10.95

Rot. Bonds21

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-[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-[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 159445002) has the molecular formula C72H86ClF6N9O11S and a molecular weight of 1435.04 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-[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 Name	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-[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	159445002
Molecular Formula	C72H86ClF6N9O11S
Molecular Weight	1435.04 g/mol
Exact Mass	1433.58
IUPAC Name	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-[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
SMILES	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.O=C(Nc1ccc(CC(=O)N2C[C@@H](N3CCN(CC(F)(F)F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChI	InChI=1S/C37H46F3N5O6.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;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);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t25?,26-,27-,28?;23?,24-,25-,26?/m00/s1
InChIKey	LSQMZZCUWVABPJ-WZTFTTFXSA-N
XLogP	10.95
TPSA	219.00 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	21
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.04
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[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-[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-[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 159445002) 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-[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-[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-[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.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-[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 LSQMZZCUWVABPJ-WZTFTTFXSA-N. The full InChI is InChI=1S/C37H46F3N5O6.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;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);1-5,10,15,20,23-26H,6-9,11-14,16-19,21H2,(H,40,45)(H,46,47)/t25?,26-,27-,28?;23?,24-,25-,26?/m00/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-[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?

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-[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 159445002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).