(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C20H16F3NO2 — CID 1270201

IUPAC(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1C(F)(F)F)N2
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(19(25)26)8-9-17(15)24-18/h1-5,7-10,12-13,18,24H,6H2,(H,25,26)/t12-,13+,18-/m0/s1
InChIKeyRRCBSKUUIZVMFI-JCGVRSQUSA-N
MW359.35 g/mol
LogP5.23
Rot. Bonds2

About (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 1270201) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID1270201
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1C(F)(F)F)N2
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(19(25)26)8-9-17(15)24-18/h1-5,7-10,12-13,18,24H,6H2,(H,25,26)/t12-,13+,18-/m0/s1
InChIKeyRRCBSKUUIZVMFI-JCGVRSQUSA-N
XLogP5.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9bS)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11874866
(3aR,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171968
(3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171966
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126167495
(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157371
(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385
(3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179795
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11889513
(3aS,4R,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7070710
(3aS,4S,9bR)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 698091
(3aS,4S,9bS)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7029978

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 1270201) is (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1C(F)(F)F)N2.
What is the InChIKey of (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is RRCBSKUUIZVMFI-JCGVRSQUSA-N. The full InChI is InChI=1S/C20H16F3NO2/c21-20(22,23)16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(19(25)26)8-9-17(15)24-18/h1-5,7-10,12-13,18,24H,6H2,(H,25,26)/t12-,13+,18-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 359.35 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 1270201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).