4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid

C20H18F3NO2 — CID 71766413

IUPAC4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C20H18F3NO2/c21-20(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(24-17)11-4-6-12(7-5-11)19(25)26/h4-10,14-15,18,24H,1-3H2,(H,25,26)/t14-,15+,18+/m1/s1
InChIKeyGIAZBMOZBJJXTQ-VKJFTORMSA-N
MW361.36 g/mol
LogP5.45
Rot. Bonds2

About 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 71766413) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID71766413
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C20H18F3NO2/c21-20(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(24-17)11-4-6-12(7-5-11)19(25)26/h4-10,14-15,18,24H,1-3H2,(H,25,26)/t14-,15+,18+/m1/s1
InChIKeyGIAZBMOZBJJXTQ-VKJFTORMSA-N
XLogP5.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 71766413) is 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3CCC[C@@H]32)cc1.
What is the InChIKey of 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is GIAZBMOZBJJXTQ-VKJFTORMSA-N. The full InChI is InChI=1S/C20H18F3NO2/c21-20(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(24-17)11-4-6-12(7-5-11)19(25)26/h4-10,14-15,18,24H,1-3H2,(H,25,26)/t14-,15+,18+/m1/s1.
What are the key properties of 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 361.36 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 71766413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).