[4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol

C27H27ClF3N3O — CID 138637460

IUPAC[4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol
SMILESCCc1ccc(C(O)(c2ccc3nc(CC)c(CCC(F)(F)F)c(Cl)c3c2)c2cncn2C)cc1
InChIInChI=1S/C27H27ClF3N3O/c1-4-17-6-8-18(9-7-17)27(35,24-15-32-16-34(24)3)19-10-11-23-21(14-19)25(28)20(22(5-2)33-23)12-13-26(29,30)31/h6-11,14-16,35H,4-5,12-13H2,1-3H3
InChIKeyIQZNOGKVRYWAEL-UHFFFAOYSA-N
MW501.98 g/mol
LogP6.53
Rot. Bonds7

About [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol

[4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 138637460) has the molecular formula C27H27ClF3N3O and a molecular weight of 501.98 g/mol. Its IUPAC name is [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID138637460
Molecular FormulaC27H27ClF3N3O
Molecular Weight501.98 g/mol
Exact Mass501.18
IUPAC Name[4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol
SMILESCCc1ccc(C(O)(c2ccc3nc(CC)c(CCC(F)(F)F)c(Cl)c3c2)c2cncn2C)cc1
InChIInChI=1S/C27H27ClF3N3O/c1-4-17-6-8-18(9-7-17)27(35,24-15-32-16-34(24)3)19-10-11-23-21(14-19)25(28)20(22(5-2)33-23)12-13-26(29,30)31/h6-11,14-16,35H,4-5,12-13H2,1-3H3
InChIKeyIQZNOGKVRYWAEL-UHFFFAOYSA-N
XLogP6.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.98
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
CID 138805908
[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118022713
(S)-[2,4-diethyl-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
CID 138805892
[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 149214140
[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118006170
4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
CID 138637096
(R)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 138805768
(3-benzyl-2,4-dimethylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220812
(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
CID 74221327
[4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74221201
(4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118022450
[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 74220878

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol (CID 138637460) is [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol is CCc1ccc(C(O)(c2ccc3nc(CC)c(CCC(F)(F)F)c(Cl)c3c2)c2cncn2C)cc1.
What is the InChIKey of [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is IQZNOGKVRYWAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O/c1-4-17-6-8-18(9-7-17)27(35,24-15-32-16-34(24)3)19-10-11-23-21(14-19)25(28)20(22(5-2)33-23)12-13-26(29,30)31/h6-11,14-16,35H,4-5,12-13H2,1-3H3.
What are the key properties of [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 501.98 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 138637460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).