[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C28H32ClF3N6O2 — CID 118022672

IUPAC[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H32ClF3N6O2/c1-16-33-13-23(36(16)3)27(39,24-14-34-17(2)37(24)4)19-6-7-22-20(12-19)25(29)21(26(35-22)40-5)15-38-10-8-18(9-11-38)28(30,31)32/h6-7,12-14,18,39H,8-11,15H2,1-5H3
InChIKeyBCOLIFXOHYTQLJ-UHFFFAOYSA-N
MW577.05 g/mol
LogP5.04
Rot. Bonds6

About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118022672) has the molecular formula C28H32ClF3N6O2 and a molecular weight of 577.05 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118022672
Molecular FormulaC28H32ClF3N6O2
Molecular Weight577.05 g/mol
Exact Mass576.22
IUPAC Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H32ClF3N6O2/c1-16-33-13-23(36(16)3)27(39,24-14-34-17(2)37(24)4)19-6-7-22-20(12-19)25(29)21(26(35-22)40-5)15-38-10-8-18(9-11-38)28(30,31)32/h6-7,12-14,18,39H,8-11,15H2,1-5H3
InChIKeyBCOLIFXOHYTQLJ-UHFFFAOYSA-N
XLogP5.04
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.05
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118022672) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is BCOLIFXOHYTQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N6O2/c1-16-33-13-23(36(16)3)27(39,24-14-34-17(2)37(24)4)19-6-7-22-20(12-19)25(29)21(26(35-22)40-5)15-38-10-8-18(9-11-38)28(30,31)32/h6-7,12-14,18,39H,8-11,15H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 577.05 g/mol, XLogP of 5.04, 6 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-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118022672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).