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

C22H19F3N2O3 — CID 86304442

IUPAC2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)=C[C@H]2C1
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)18-7-3-1-5-16(18)13-9-14-11-27(12-15(14)10-13)21(30)26-19-8-4-2-6-17(19)20(28)29/h1-9,14-15H,10-12H2,(H,26,30)(H,28,29)/t14-,15+/m0/s1
InChIKeyBPWHXOFCSIQNNP-LSDHHAIUSA-N
MW416.40 g/mol
LogP4.97
Rot. Bonds3

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

2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 86304442) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID86304442
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)=C[C@H]2C1
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)18-7-3-1-5-16(18)13-9-14-11-27(12-15(14)10-13)21(30)26-19-8-4-2-6-17(19)20(28)29/h1-9,14-15H,10-12H2,(H,26,30)(H,28,29)/t14-,15+/m0/s1
InChIKeyBPWHXOFCSIQNNP-LSDHHAIUSA-N
XLogP4.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[({4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
CID 25138295
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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-chlorobenzoic acid
CID 86304439
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid
CID 10983419
Methyl 2-(4-(2-(trifluoromethyl)phenyl)piperidine-1-carboxamido)benzoate
CID 72195909
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
NS-1652
CID 9883705
2-[(Phenylmethyl)carbamoylamino]benzoic Acid
CID 45267877
2-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid
CID 70687741
2-[[4-[2-(Trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoate
CID 72199868
2-[3-[(4-Fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72735962

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid (CID 86304442) is 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)=C[C@H]2C1.
What is the InChIKey of 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is BPWHXOFCSIQNNP-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c23-22(24,25)18-7-3-1-5-16(18)13-9-14-11-27(12-15(14)10-13)21(30)26-19-8-4-2-6-17(19)20(28)29/h1-9,14-15H,10-12H2,(H,26,30)(H,28,29)/t14-,15+/m0/s1.
What are the key properties of 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid?
2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 416.40 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86304442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).