(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H17ClF3NO — CID 126165461

IUPAC(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)c1
InChIInChI=1S/C20H17ClF3NO/c1-26-12-5-2-4-11(10-12)18-14-7-3-6-13(14)17-15(20(22,23)24)8-9-16(21)19(17)25-18/h2-6,8-10,13-14,18,25H,7H2,1H3/t13-,14-,18+/m1/s1
InChIKeyQGDYQRUFKHVBSY-LBTNJELSSA-N
MW379.81 g/mol
LogP6.19
Rot. Bonds2

About (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126165461) has the molecular formula C20H17ClF3NO and a molecular weight of 379.81 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126165461
Molecular FormulaC20H17ClF3NO
Molecular Weight379.81 g/mol
Exact Mass379.10
IUPAC Name(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)c1
InChIInChI=1S/C20H17ClF3NO/c1-26-12-5-2-4-11(10-12)18-14-7-3-6-13(14)17-15(20(22,23)24)8-9-16(21)19(17)25-18/h2-6,8-10,13-14,18,25H,7H2,1H3/t13-,14-,18+/m1/s1
InChIKeyQGDYQRUFKHVBSY-LBTNJELSSA-N
XLogP6.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.81
LogP ≤ 56.19
H-Bond Donors ≤ 51
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

(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166590
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144781
(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174741
(3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173858
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159653
6,9-dimethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243948
(3aS,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126163577
(4R)-6,9-dichloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132799909
(3aR,4R,9bR)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159318
(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164142
4-(3-methoxyphenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17243949
(3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40736705

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126165461) is (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cccc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)c1.
What is the InChIKey of (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is QGDYQRUFKHVBSY-LBTNJELSSA-N. The full InChI is InChI=1S/C20H17ClF3NO/c1-26-12-5-2-4-11(10-12)18-14-7-3-6-13(14)17-15(20(22,23)24)8-9-16(21)19(17)25-18/h2-6,8-10,13-14,18,25H,7H2,1H3/t13-,14-,18+/m1/s1.
What are the key properties of (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 379.81 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126165461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).