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

C23H25F3N2O5S — CID 135191338

IUPAC2-[[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]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/C23H25F3N2O5S/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/h2-7,10,13-15,22,27,31H,8-9,11-12H2,1H3,(H,29,30)/t13?,14-,15+,22?
InChIKeyGPUSNYVAUHZOTE-JPUUYBNSSA-N
MW498.52 g/mol
LogP3.62
Rot. Bonds6

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

2-[[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 135191338) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-[[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID135191338
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name2-[[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]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/C23H25F3N2O5S/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/h2-7,10,13-15,22,27,31H,8-9,11-12H2,1H3,(H,29,30)/t13?,14-,15+,22?
InChIKeyGPUSNYVAUHZOTE-JPUUYBNSSA-N
XLogP3.62
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-methoxybenzoic acid
CID 135191279
2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid
CID 135191305
methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate
CID 118674807
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 176574237
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 86304123
(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123931916
2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 25138295
4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
CID 139513761
methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate
CID 118674740
[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-phenylmethanol
CID 142774744
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;ethane
CID 153400718

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]pyrrol-2-yl]-hydroxymethyl]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]pyrrol-2-yl]-hydroxymethyl]amino]-5-methylsulfonylbenzoic acid (CID 135191338) is 2-[[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]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]pyrrol-2-yl]-hydroxymethyl]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]pyrrol-2-yl]-hydroxymethyl]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]pyrrol-2-yl]-hydroxymethyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is GPUSNYVAUHZOTE-JPUUYBNSSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/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/h2-7,10,13-15,22,27,31H,8-9,11-12H2,1H3,(H,29,30)/t13?,14-,15+,22?.
What are the key properties of 2-[[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-methylsulfonylbenzoic acid?
2-[[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 498.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]pyrrol-2-yl]-hydroxymethyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 135191338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).