[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

C27H25ClF2N6O2 — CID 118012467

IUPAC[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C27H25ClF2N6O2/c1-26(29,30)17-7-5-16(6-8-17)11-20-24(28)19-12-18(9-10-21(19)33-25(20)38-4)27(37,22-13-31-15-35(22)2)23-14-32-34-36(23)3/h5-10,12-15,37H,11H2,1-4H3
InChIKeyZSTPXAPLBYJOQC-UHFFFAOYSA-N
MW538.99 g/mol
LogP4.75
Rot. Bonds7

About [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118012467) has the molecular formula C27H25ClF2N6O2 and a molecular weight of 538.99 g/mol. Its IUPAC name is [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
PubChem CID118012467
Molecular FormulaC27H25ClF2N6O2
Molecular Weight538.99 g/mol
Exact Mass538.17
IUPAC Name[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C27H25ClF2N6O2/c1-26(29,30)17-7-5-16(6-8-17)11-20-24(28)19-12-18(9-10-21(19)33-25(20)38-4)27(37,22-13-31-15-35(22)2)23-14-32-34-36(23)3/h5-10,12-15,37H,11H2,1-4H3
InChIKeyZSTPXAPLBYJOQC-UHFFFAOYSA-N
XLogP4.75
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
CID 138115387
(4-chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(2,6-dimethylpyridin-3-yl)(1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 74221202
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(2,4-dimethylthiazol-5-yl)(1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 74221204
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)bis(1,2-dimethyl-1H-imidazol-5-yl)methanol
CID 118006127
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118006492
[4-Chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethylpyridin-3-yl)-(3-methyltriazol-4-yl)methanol
CID 118022257
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol
CID 118022419
(4-Chloro-2-methoxy-3-((4-(trifluoromethyl)piperidin-1-yl)methyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(2-(trifluoromethyl)pyridin-4-yl)methanol
CID 118022425
US10201546, Example 136a
CID 118023050
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethylpyridin-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118023081
8-[[4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]quinoline
CID 56673717
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74220546

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 118012467) is [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.
What is the InChIKey of [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is ZSTPXAPLBYJOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O2/c1-26(29,30)17-7-5-16(6-8-17)11-20-24(28)19-12-18(9-10-21(19)33-25(20)38-4)27(37,22-13-31-15-35(22)2)23-14-32-34-36(23)3/h5-10,12-15,37H,11H2,1-4H3.
What are the key properties of [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 538.99 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118012467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).