[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol

C31H31ClF3N5O2 — CID 90102948

IUPAC[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3nc(C)n(C)c3C)c3nc(C)n(C)c3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H31ClF3N5O2/c1-16-27(36-18(3)39(16)5)30(41,28-17(2)40(6)19(4)37-28)22-12-13-25-23(15-22)26(32)24(29(38-25)42-7)14-20-8-10-21(11-9-20)31(33,34)35/h8-13,15,41H,14H2,1-7H3
InChIKeyQGPKUGINGJQUNZ-UHFFFAOYSA-N
MW598.07 g/mol
LogP6.49
Rot. Bonds6

About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol (PubChem CID 90102948) has the molecular formula C31H31ClF3N5O2 and a molecular weight of 598.07 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol
PubChem CID90102948
Molecular FormulaC31H31ClF3N5O2
Molecular Weight598.07 g/mol
Exact Mass597.21
IUPAC Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3nc(C)n(C)c3C)c3nc(C)n(C)c3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H31ClF3N5O2/c1-16-27(36-18(3)39(16)5)30(41,28-17(2)40(6)19(4)37-28)22-12-13-25-23(15-22)26(32)24(29(38-25)42-7)14-20-8-10-21(11-9-20)31(33,34)35/h8-13,15,41H,14H2,1-7H3
InChIKeyQGPKUGINGJQUNZ-UHFFFAOYSA-N
XLogP6.49
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.07
LogP ≤ 56.49
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(1,2,5-trimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol (CID 90102948) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3nc(C)n(C)c3C)c3nc(C)n(C)c3C)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(1,2,5-trimethylimidazol-4-yl)methanol?
The InChIKey is QGPKUGINGJQUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N5O2/c1-16-27(36-18(3)39(16)5)30(41,28-17(2)40(6)19(4)37-28)22-12-13-25-23(15-22)26(32)24(29(38-25)42-7)14-20-8-10-21(11-9-20)31(33,34)35/h8-13,15,41H,14H2,1-7H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol has a molecular weight of 598.07 g/mol, XLogP of 6.49, 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(1,2,5-trimethylimidazol-4-yl)methanol is sourced from PubChem (CID 90102948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).