[4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C29H34ClF3N6O2 — CID 118022182

IUPAC[4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C29H34ClF3N6O2/c1-16-34-14-24(38(16)3)28(40,25-15-35-17(2)39(25)4)18-9-10-23-21(12-18)26(30)22(27(37-23)41-5)13-36-20-8-6-7-19(11-20)29(31,32)33/h9-10,12,14-15,19-20,36,40H,6-8,11,13H2,1-5H3
InChIKeyPABKLFBVXNNHPB-UHFFFAOYSA-N
MW591.08 g/mol
LogP5.48
Rot. Bonds7

About [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118022182) has the molecular formula C29H34ClF3N6O2 and a molecular weight of 591.08 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118022182
Molecular FormulaC29H34ClF3N6O2
Molecular Weight591.08 g/mol
Exact Mass590.24
IUPAC Name[4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C29H34ClF3N6O2/c1-16-34-14-24(38(16)3)28(40,25-15-35-17(2)39(25)4)18-9-10-23-21(12-18)26(30)22(27(37-23)41-5)13-36-20-8-6-7-19(11-20)29(31,32)33/h9-10,12,14-15,19-20,36,40H,6-8,11,13H2,1-5H3
InChIKeyPABKLFBVXNNHPB-UHFFFAOYSA-N
XLogP5.48
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.08
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118022182) is [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC1CCCC(C(F)(F)F)C1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is PABKLFBVXNNHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N6O2/c1-16-34-14-24(38(16)3)28(40,25-15-35-17(2)39(25)4)18-9-10-23-21(12-18)26(30)22(27(37-23)41-5)13-36-20-8-6-7-19(11-20)29(31,32)33/h9-10,12,14-15,19-20,36,40H,6-8,11,13H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 591.08 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118022182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).