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

C36H43ClF3N5O5 — CID 24748103

IUPAC4-[[(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
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
InChIInChI=1S/C36H43ClF3N5O5/c1-42-20-29(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/h2-6,11,16,20,24-27H,7-10,12-15,17-19,21-22H2,1H3,(H,41,47)(H,48,49)/t24?,25-,26-,27?/m0/s1
InChIKeySNAWJWXSRRPVFJ-XMHBYIEMSA-N
MW718.22 g/mol
LogP5.44
Rot. Bonds10

About 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-[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 (PubChem CID 24748103) has the molecular formula C36H43ClF3N5O5 and a molecular weight of 718.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID24748103
Molecular FormulaC36H43ClF3N5O5
Molecular Weight718.22 g/mol
Exact Mass717.29
IUPAC Name4-[[(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
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
InChIInChI=1S/C36H43ClF3N5O5/c1-42-20-29(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/h2-6,11,16,20,24-27H,7-10,12-15,17-19,21-22H2,1H3,(H,41,47)(H,48,49)/t24?,25-,26-,27?/m0/s1
InChIKeySNAWJWXSRRPVFJ-XMHBYIEMSA-N
XLogP5.44
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.22
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 24748103) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is SNAWJWXSRRPVFJ-XMHBYIEMSA-N. The full InChI is InChI=1S/C36H43ClF3N5O5/c1-42-20-29(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/h2-6,11,16,20,24-27H,7-10,12-15,17-19,21-22H2,1H3,(H,41,47)(H,48,49)/t24?,25-,26-,27?/m0/s1.
What are the key properties of 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-[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 has a molecular weight of 718.22 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24748103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).