[3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C31H24ClF3N6O — CID 118006061

IUPAC[3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(-c3nccn3C)c(Cc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C31H24ClF3N6O/c1-40-13-12-37-29(40)28-23(14-19-6-4-3-5-7-19)27(32)22-15-20(8-10-24(22)39-28)30(42,26-17-36-18-41(26)2)21-9-11-25(38-16-21)31(33,34)35/h3-13,15-18,42H,14H2,1-2H3
InChIKeyUXAKNWYFKTVBNE-UHFFFAOYSA-N
MW589.02 g/mol
LogP6.31
Rot. Bonds6

About [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118006061) has the molecular formula C31H24ClF3N6O and a molecular weight of 589.02 g/mol. Its IUPAC name is [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118006061
Molecular FormulaC31H24ClF3N6O
Molecular Weight589.02 g/mol
Exact Mass588.17
IUPAC Name[3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(-c3nccn3C)c(Cc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C31H24ClF3N6O/c1-40-13-12-37-29(40)28-23(14-19-6-4-3-5-7-19)27(32)22-15-20(8-10-24(22)39-28)30(42,26-17-36-18-41(26)2)21-9-11-25(38-16-21)31(33,34)35/h3-13,15-18,42H,14H2,1-2H3
InChIKeyUXAKNWYFKTVBNE-UHFFFAOYSA-N
XLogP6.31
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118006061) is [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(-c3nccn3C)c(Cc3ccccc3)c(Cl)c2c1.
What is the InChIKey of [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is UXAKNWYFKTVBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N6O/c1-40-13-12-37-29(40)28-23(14-19-6-4-3-5-7-19)27(32)22-15-20(8-10-24(22)39-28)30(42,26-17-36-18-41(26)2)21-9-11-25(38-16-21)31(33,34)35/h3-13,15-18,42H,14H2,1-2H3.
What are the key properties of [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 589.02 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-4-chloro-2-(1-methylimidazol-2-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118006061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).