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

C23H23F3N2O5S — CID 123771079

IUPAC5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CC3CC(c4ccccc4C(F)(F)F)CC3C2)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)
InChIKeyQTEQNMQSANNRQL-UHFFFAOYSA-N
MW496.51 g/mol
LogP4.46
Rot. Bonds4

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

5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 123771079) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID123771079
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CC3CC(c4ccccc4C(F)(F)F)CC3C2)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)
InChIKeyQTEQNMQSANNRQL-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 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) is 5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid is CS(=O)(=O)c1ccc(NC(=O)N2CC3CC(c4ccccc4C(F)(F)F)CC3C2)c(C(=O)O)c1.
What is the InChIKey of 5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is QTEQNMQSANNRQL-UHFFFAOYSA-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).
What are the key properties of 5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid?
5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic 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 5-methylsulfonyl-2-[[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123771079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).