(S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

C23H18Cl2F3N3O3 — CID 138805761

IUPAC(S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc([C@@](O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1OCC(F)(F)F
InChIInChI=1S/C23H18Cl2F3N3O3/c1-31-12-29-10-18(31)23(32,13-3-6-15(24)7-4-13)14-5-8-17-16(9-14)19(25)20(21(30-17)33-2)34-11-22(26,27)28/h3-10,12,32H,11H2,1-2H3/t23-/m0/s1
InChIKeyANQBFYZUQVGBKP-QHCPKHFHSA-N
MW512.32 g/mol
LogP5.51
Rot. Bonds6

About (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

(S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 138805761) has the molecular formula C23H18Cl2F3N3O3 and a molecular weight of 512.32 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID138805761
Molecular FormulaC23H18Cl2F3N3O3
Molecular Weight512.32 g/mol
Exact Mass511.07
IUPAC Name(S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc([C@@](O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1OCC(F)(F)F
InChIInChI=1S/C23H18Cl2F3N3O3/c1-31-12-29-10-18(31)23(32,13-3-6-15(24)7-4-13)14-5-8-17-16(9-14)19(25)20(21(30-17)33-2)34-11-22(26,27)28/h3-10,12,32H,11H2,1-2H3/t23-/m0/s1
InChIKeyANQBFYZUQVGBKP-QHCPKHFHSA-N
XLogP5.51
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 138805761) is (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is COc1nc2ccc([C@@](O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1OCC(F)(F)F.
What is the InChIKey of (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is ANQBFYZUQVGBKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O3/c1-31-12-29-10-18(31)23(32,13-3-6-15(24)7-4-13)14-5-8-17-16(9-14)19(25)20(21(30-17)33-2)34-11-22(26,27)28/h3-10,12,32H,11H2,1-2H3/t23-/m0/s1.
What are the key properties of (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
(S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 512.32 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 138805761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).