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

C23H25F3N2O3 — CID 135191279

IUPAC2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-methoxybenzoic acid
SMILESCOc1ccc(NCN2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIInChI=1S/C23H25F3N2O3/c1-31-17-6-7-21(19(10-17)22(29)30)27-13-28-11-15-8-14(9-16(15)12-28)18-4-2-3-5-20(18)23(24,25)26/h2-7,10,14-16,27H,8-9,11-13H2,1H3,(H,29,30)/t14?,15-,16+
InChIKeyBCSZIPPKKWBQGZ-MQVJKMGUSA-N
MW434.46 g/mol
LogP4.91
Rot. Bonds6

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

2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-methoxybenzoic acid (PubChem CID 135191279) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 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]methylamino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-methoxybenzoic acid
PubChem CID135191279
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-methoxybenzoic acid
SMILESCOc1ccc(NCN2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIInChI=1S/C23H25F3N2O3/c1-31-17-6-7-21(19(10-17)22(29)30)27-13-28-11-15-8-14(9-16(15)12-28)18-4-2-3-5-20(18)23(24,25)26/h2-7,10,14-16,27H,8-9,11-13H2,1H3,(H,29,30)/t14?,15-,16+
InChIKeyBCSZIPPKKWBQGZ-MQVJKMGUSA-N
XLogP4.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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
5-methoxy-2-(propylamino)benzoic acid
CID 54594237
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 86303514
5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
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
N-(2,4-dimethoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 26979627
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3674696
2-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 154755930
(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
2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 25138295
2-[[2-(2-fluoroanilino)acetyl]amino]-5-methoxybenzoic acid
CID 18929238

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]methylamino]-5-methoxybenzoic 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]methylamino]-5-methoxybenzoic acid (CID 135191279) is 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-methoxybenzoic 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]methylamino]-5-methoxybenzoic 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]methylamino]-5-methoxybenzoic acid is COc1ccc(NCN2C[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]methylamino]-5-methoxybenzoic acid?
The InChIKey is BCSZIPPKKWBQGZ-MQVJKMGUSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-31-17-6-7-21(19(10-17)22(29)30)27-13-28-11-15-8-14(9-16(15)12-28)18-4-2-3-5-20(18)23(24,25)26/h2-7,10,14-16,27H,8-9,11-13H2,1H3,(H,29,30)/t14?,15-,16+.
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]methylamino]-5-methoxybenzoic acid?
2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-methoxybenzoic acid has a molecular weight of 434.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]methylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 135191279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).