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

C22H22F4N2O2 — CID 135191305

IUPAC2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NCN1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H22F4N2O2/c23-16-5-6-20(18(9-16)21(29)30)27-12-28-10-14-7-13(8-15(14)11-28)17-3-1-2-4-19(17)22(24,25)26/h1-6,9,13-15,27H,7-8,10-12H2,(H,29,30)/t13?,14-,15+
InChIKeyBHKIGXXQZQHXNX-GOOCMWNKSA-N
MW422.42 g/mol
LogP5.04
Rot. Bonds5

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

2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid (PubChem CID 135191305) has the molecular formula C22H22F4N2O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid
PubChem CID135191305
Molecular FormulaC22H22F4N2O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC Name2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NCN1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H22F4N2O2/c23-16-5-6-20(18(9-16)21(29)30)27-12-28-10-14-7-13(8-15(14)11-28)17-3-1-2-4-19(17)22(24,25)26/h1-6,9,13-15,27H,7-8,10-12H2,(H,29,30)/t13?,14-,15+
InChIKeyBHKIGXXQZQHXNX-GOOCMWNKSA-N
XLogP5.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic 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]pyrrol-2-yl]methylamino]-5-methoxybenzoic acid
CID 135191279
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
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
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
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
(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123893369
2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 25138295
5-fluoro-2-(prop-2-ynylamino)benzoic acid
CID 63674509
2-(3-cyclopentylpropylamino)-5-fluorobenzoic acid
CID 114136458
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrrol-5-yl)methanone
CID 118684244
2-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39777880

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid?
The IUPAC name of 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) is 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1NCN1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid?
The InChIKey is BHKIGXXQZQHXNX-GOOCMWNKSA-N. The full InChI is InChI=1S/C22H22F4N2O2/c23-16-5-6-20(18(9-16)21(29)30)27-12-28-10-14-7-13(8-15(14)11-28)17-3-1-2-4-19(17)22(24,25)26/h1-6,9,13-15,27H,7-8,10-12H2,(H,29,30)/t13?,14-,15+.
What are the key properties of 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid?
2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid has a molecular weight of 422.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 135191305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).