2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid

C23H23F3N2O5S — CID 86304440

IUPAC2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIInChI=1S/C23H23F3N2O5S/c1-34(32,33)16-6-7-20(18(10-16)21(29)30)27-22(31)28-11-14-8-13(9-15(14)12-28)17-4-2-3-5-19(17)23(24,25)26/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,27,31)(H,29,30)/t13?,14-,15+
InChIKeyQTEQNMQSANNRQL-GOOCMWNKSA-N
MW496.51 g/mol
LogP4.46
Rot. Bonds4

About 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid

2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 86304440) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID86304440
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIInChI=1S/C23H23F3N2O5S/c1-34(32,33)16-6-7-20(18(10-16)21(29)30)27-22(31)28-11-14-8-13(9-15(14)12-28)17-4-2-3-5-19(17)23(24,25)26/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,27,31)(H,29,30)/t13?,14-,15+
InChIKeyQTEQNMQSANNRQL-GOOCMWNKSA-N
XLogP4.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid with MolForge

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Related Compounds

2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
CID 73890929
2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid
CID 86304285
2-((3aS,6aR)-5-(2-(trifluoromethyl)phenyl)-1,2,3,3a,4,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamido)benzoic acid
CID 86304442
5-Methylsulfonyl-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 72196040
2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid
CID 86297417
5-fluoro-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
CID 117611990
2-[[(3aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid
CID 117614806
2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
CID 117614817
5-(4-Methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 118054607
methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate
CID 118674976
(3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 118684197
5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
CID 123771079

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid (CID 86304440) is 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1.
What is the InChIKey of 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is QTEQNMQSANNRQL-GOOCMWNKSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c1-34(32,33)16-6-7-20(18(10-16)21(29)30)27-22(31)28-11-14-8-13(9-15(14)12-28)17-4-2-3-5-19(17)23(24,25)26/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,27,31)(H,29,30)/t13?,14-,15+.
What are the key properties of 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid?
2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 496.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 86304440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).