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

C25H20ClF3N4 — CID 162594709

IUPAC2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile
SMILESCc1nc2ccc(C(C#N)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N4/c1-14-19(10-16-4-7-18(8-5-16)25(27,28)29)24(26)20-11-17(6-9-22(20)32-14)21(12-30)23-13-31-15(2)33(23)3/h4-9,11,13,21H,10H2,1-3H3
InChIKeyRXXHGCAPNXDZHK-UHFFFAOYSA-N
MW468.91 g/mol
LogP6.50
Rot. Bonds4

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

2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile (PubChem CID 162594709) has the molecular formula C25H20ClF3N4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile
PubChem CID162594709
Molecular FormulaC25H20ClF3N4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile
SMILESCc1nc2ccc(C(C#N)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N4/c1-14-19(10-16-4-7-18(8-5-16)25(27,28)29)24(26)20-11-17(6-9-22(20)32-14)21(12-30)23-13-31-15(2)33(23)3/h4-9,11,13,21H,10H2,1-3H3
InChIKeyRXXHGCAPNXDZHK-UHFFFAOYSA-N
XLogP6.50
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 118013611
4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-ethyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 118013606
(Z)-3-(2,3-dimethylimidazol-4-yl)-3-[2,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-N-methylbut-1-ene-1,2-diamine
CID 129131738
[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118006170
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-diethylimidazol-4-yl)methanol
CID 118026114
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol
CID 90102948
2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 138700301
[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118006341
[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)methanone
CID 118006152
[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)methanol
CID 118022529
[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118006659
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118006127

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile (CID 162594709) is 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile is Cc1nc2ccc(C(C#N)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile?
The InChIKey is RXXHGCAPNXDZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4/c1-14-19(10-16-4-7-18(8-5-16)25(27,28)29)24(26)20-11-17(6-9-22(20)32-14)21(12-30)23-13-31-15(2)33(23)3/h4-9,11,13,21H,10H2,1-3H3.
What are the key properties of 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile?
2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile has a molecular weight of 468.91 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 162594709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).