[4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine

C29H28ClF3N6O2 — CID 118012530

IUPAC[4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine
SMILESCOc1nc2ccc(C(N)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H28ClF3N6O2/c1-16-35-14-24(38(16)3)28(34,25-15-36-17(2)39(25)4)19-8-11-23-21(13-19)26(30)22(27(37-23)40-5)12-18-6-9-20(10-7-18)41-29(31,32)33/h6-11,13-15H,12,34H2,1-5H3
InChIKeyUPYWIPOWFLOFOS-UHFFFAOYSA-N
MW585.03 g/mol
LogP5.72
Rot. Bonds7

About [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine

[4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine (PubChem CID 118012530) has the molecular formula C29H28ClF3N6O2 and a molecular weight of 585.03 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine
PubChem CID118012530
Molecular FormulaC29H28ClF3N6O2
Molecular Weight585.03 g/mol
Exact Mass584.19
IUPAC Name[4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine
SMILESCOc1nc2ccc(C(N)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H28ClF3N6O2/c1-16-35-14-24(38(16)3)28(34,25-15-36-17(2)39(25)4)19-8-11-23-21(13-19)26(30)22(27(37-23)40-5)12-18-6-9-20(10-7-18)41-29(31,32)33/h6-11,13-15H,12,34H2,1-5H3
InChIKeyUPYWIPOWFLOFOS-UHFFFAOYSA-N
XLogP5.72
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.03
LogP ≤ 55.72
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
(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-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
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 74220611
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(6-(trifluoromethyl)pyridin-3-yl)methanol
CID 74221008
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74221267
(4-Chloro-2-methoxy-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
CID 74222308
2-[4-[8-(2-Chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 117876241
1-[(3S,4S)-4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]ethanone
CID 117876710
5-[4-Chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile
CID 118005577

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine (CID 118012530) is [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine is COc1nc2ccc(C(N)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine?
The InChIKey is UPYWIPOWFLOFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N6O2/c1-16-35-14-24(38(16)3)28(34,25-15-36-17(2)39(25)4)19-8-11-23-21(13-19)26(30)22(27(37-23)40-5)12-18-6-9-20(10-7-18)41-29(31,32)33/h6-11,13-15H,12,34H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine?
[4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine has a molecular weight of 585.03 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanamine is sourced from PubChem (CID 118012530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).