methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

C21H17ClF3NO2 — CID 5297252

IUPACmethyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2c1C1C=CCC1[C@@H](c1ccccc1C(F)(F)F)N2
InChIInChI=1S/C21H17ClF3NO2/c1-28-20(27)14-9-10-16(22)19-17(14)11-6-4-7-12(11)18(26-19)13-5-2-3-8-15(13)21(23,24)25/h2-6,8-12,18,26H,7H2,1H3/t11?,12?,18-/m0/s1
InChIKeyNRDYEOBJMGFFQC-GFJXOLGBSA-N
MW407.82 g/mol
LogP5.97
Rot. Bonds2

About methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 5297252) has the molecular formula C21H17ClF3NO2 and a molecular weight of 407.82 g/mol. Its IUPAC name is methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
PubChem CID5297252
Molecular FormulaC21H17ClF3NO2
Molecular Weight407.82 g/mol
Exact Mass407.09
IUPAC Namemethyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2c1C1C=CCC1[C@@H](c1ccccc1C(F)(F)F)N2
InChIInChI=1S/C21H17ClF3NO2/c1-28-20(27)14-9-10-16(22)19-17(14)11-6-4-7-12(11)18(26-19)13-5-2-3-8-15(13)21(23,24)25/h2-6,8-12,18,26H,7H2,1H3/t11?,12?,18-/m0/s1
InChIKeyNRDYEOBJMGFFQC-GFJXOLGBSA-N
XLogP5.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7323589
methyl (3aR,4S,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181071
methyl (3aS,4R,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181067
methyl (3aS,4S,9bR)-6-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 99117268
(4R)-6,9-dichloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132799909
methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126157546
4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 99117279
methyl (4S)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 21229985
(3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173828
methyl (3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126176971
methyl (3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126170228
4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7321520

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The IUPAC name of methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 5297252) is methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.
What is the SMILES notation for methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The canonical SMILES for methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is COC(=O)c1ccc(Cl)c2c1C1C=CCC1[C@@H](c1ccccc1C(F)(F)F)N2.
What is the InChIKey of methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The InChIKey is NRDYEOBJMGFFQC-GFJXOLGBSA-N. The full InChI is InChI=1S/C21H17ClF3NO2/c1-28-20(27)14-9-10-16(22)19-17(14)11-6-4-7-12(11)18(26-19)13-5-2-3-8-15(13)21(23,24)25/h2-6,8-12,18,26H,7H2,1H3/t11?,12?,18-/m0/s1.
What are the key properties of methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 407.82 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 5297252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).