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

C22H20F4N2O3 — CID 86304285

IUPAC2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H20F4N2O3/c23-15-5-6-19(17(9-15)20(29)30)27-21(31)28-10-13-7-12(8-14(13)11-28)16-3-1-2-4-18(16)22(24,25)26/h1-6,9,12-14H,7-8,10-11H2,(H,27,31)(H,29,30)/t12?,13-,14+
InChIKeyJLVUZSRCFYVLQG-AGUYFDCRSA-N
MW436.41 g/mol
LogP5.20
Rot. Bonds3

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

2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid (PubChem CID 86304285) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 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-fluorobenzoic 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-fluorobenzoic acid
PubChem CID86304285
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H20F4N2O3/c23-15-5-6-19(17(9-15)20(29)30)27-21(31)28-10-13-7-12(8-14(13)11-28)16-3-1-2-4-18(16)22(24,25)26/h1-6,9,12-14H,7-8,10-11H2,(H,27,31)(H,29,30)/t12?,13-,14+
InChIKeyJLVUZSRCFYVLQG-AGUYFDCRSA-N
XLogP5.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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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-[[(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-((3aS,6aR)-5-(2-(trifluoromethyl)phenyl)-1,2,3,3a,4,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamido)benzoic acid
CID 86304442
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
2-[[4-[2-(Trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoate
CID 72199868
2-[[3-[2-(Trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid
CID 118723222
2-(Spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonylamino)benzoic acid
CID 118723224
2-(Pyrrolidine-1-carboxamido)benzoic acid
CID 10585756
2-(3-Benzyl-3-methylureido)benzoic Acid
CID 44220873
2-[[Methyl(2-phenylethyl)carbamoyl]amino]benzoic acid
CID 45268764

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-fluorobenzoic 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-fluorobenzoic acid (CID 86304285) is 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic 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-fluorobenzoic 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-fluorobenzoic acid is O=C(O)c1cc(F)ccc1NC(=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,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid?
The InChIKey is JLVUZSRCFYVLQG-AGUYFDCRSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c23-15-5-6-19(17(9-15)20(29)30)27-21(31)28-10-13-7-12(8-14(13)11-28)16-3-1-2-4-18(16)22(24,25)26/h1-6,9,12-14H,7-8,10-11H2,(H,27,31)(H,29,30)/t12?,13-,14+.
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-fluorobenzoic acid?
2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid has a molecular weight of 436.41 g/mol, XLogP of 5.20, 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,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 86304285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).