3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid

C31H21ClF6N4O3 — CID 131735022

IUPAC3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(Cc3ccccc3)c(C#N)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H20ClF3N4O.C2HF3O2/c1-37-17-35-16-26(37)28(38,19-7-10-21(30)11-8-19)20-9-12-25-22(14-20)24(15-34)23(27(36-25)29(31,32)33)13-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-12,14,16-17,38H,13H2,1H3;(H,6,7)
InChIKeyJTIBWCXGEDULOP-UHFFFAOYSA-N
MW646.98 g/mol
LogP7.02
Rot. Bonds5

About 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid

3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 131735022) has the molecular formula C31H21ClF6N4O3 and a molecular weight of 646.98 g/mol. Its IUPAC name is 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID131735022
Molecular FormulaC31H21ClF6N4O3
Molecular Weight646.98 g/mol
Exact Mass646.12
IUPAC Name3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(Cc3ccccc3)c(C#N)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H20ClF3N4O.C2HF3O2/c1-37-17-35-16-26(37)28(38,19-7-10-21(30)11-8-19)20-9-12-25-22(14-20)24(15-34)23(27(36-25)29(31,32)33)13-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-12,14,16-17,38H,13H2,1H3;(H,6,7)
InChIKeyJTIBWCXGEDULOP-UHFFFAOYSA-N
XLogP7.02
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.98
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-(2-methyl-4-pyridinyl)methanol
CID 74222221
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-quinolin-4-ylmethanol
CID 117869728
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(6-(trifluoromethyl)pyridin-3-yl)methanol
CID 74221008
4-[[4-Chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile
CID 74221009
(3-Benzyl-2,4-dichloroquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74221196
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74221267
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-3-ylmethanol
CID 74222048
(4-Chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-(2,3-dimethylimidazol-4-yl)methanol
CID 74222808
(2,4-Dichloro-3-phenylquinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
CID 74222810
[2-Chloro-4-(dimethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
CID 86716113
[4-Chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
CID 86716129
(4-Chlorophenyl)(1-methyl-1H-imidazol-5-yl)(3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl)methanol
CID 86716130

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 131735022) is 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(Cc3ccccc3)c(C#N)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JTIBWCXGEDULOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O.C2HF3O2/c1-37-17-35-16-26(37)28(38,19-7-10-21(30)11-8-19)20-9-12-25-22(14-20)24(15-34)23(27(36-25)29(31,32)33)13-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-12,14,16-17,38H,13H2,1H3;(H,6,7).
What are the key properties of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid?
3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 646.98 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131735022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).