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

C29H27ClF3N5O2 — CID 74221330

IUPAC[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27ClF3N5O2/c1-16-34-14-24(37(16)3)28(39,25-15-35-17(2)38(25)4)20-10-11-23-21(13-20)26(30)22(27(36-23)40-5)12-18-6-8-19(9-7-18)29(31,32)33/h6-11,13-15,39H,12H2,1-5H3
InChIKeyABUOQYHVERJAKF-UHFFFAOYSA-N
MW570.02 g/mol
LogP5.87
Rot. Bonds6

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

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 74221330) has the molecular formula C29H27ClF3N5O2 and a molecular weight of 570.02 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID74221330
Molecular FormulaC29H27ClF3N5O2
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27ClF3N5O2/c1-16-34-14-24(37(16)3)28(39,25-15-35-17(2)38(25)4)20-10-11-23-21(13-20)26(30)22(27(36-23)40-5)12-18-6-8-19(9-7-18)29(31,32)33/h6-11,13-15,39H,12H2,1-5H3
InChIKeyABUOQYHVERJAKF-UHFFFAOYSA-N
XLogP5.87
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 74221330) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is ABUOQYHVERJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O2/c1-16-34-14-24(37(16)3)28(39,25-15-35-17(2)38(25)4)20-10-11-23-21(13-20)26(30)22(27(36-23)40-5)12-18-6-8-19(9-7-18)29(31,32)33/h6-11,13-15,39H,12H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 570.02 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 74221330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).