3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile

C30H21F2N5 — CID 129043988

IUPAC3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile
SMILESCc1cc(C(C)(c2ccc(F)cc2)c2cncn2C)cc2c(C#N)c(-c3cccc(F)c3)c(C#N)nc12
InChIInChI=1S/C30H21F2N5/c1-18-11-21(30(2,27-16-35-17-37(27)3)20-7-9-22(31)10-8-20)13-24-25(14-33)28(26(15-34)36-29(18)24)19-5-4-6-23(32)12-19/h4-13,16-17H,1-3H3
InChIKeyGWTDYYTZQSVATB-UHFFFAOYSA-N
MW489.53 g/mol
LogP6.32
Rot. Bonds4

About 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile

3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile (PubChem CID 129043988) has the molecular formula C30H21F2N5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile
PubChem CID129043988
Molecular FormulaC30H21F2N5
Molecular Weight489.53 g/mol
Exact Mass489.18
IUPAC Name3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile
SMILESCc1cc(C(C)(c2ccc(F)cc2)c2cncn2C)cc2c(C#N)c(-c3cccc(F)c3)c(C#N)nc12
InChIInChI=1S/C30H21F2N5/c1-18-11-21(30(2,27-16-35-17-37(27)3)20-7-9-22(31)10-8-20)13-24-25(14-33)28(26(15-34)36-29(18)24)19-5-4-6-23(32)12-19/h4-13,16-17H,1-3H3
InChIKeyGWTDYYTZQSVATB-UHFFFAOYSA-N
XLogP6.32
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile
CID 155349299
[4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 86716148
3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile
CID 118014396
[4-chloro-2-methoxy-8-methyl-3-(3-methylphenyl)quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;(2,4-dichloro-3-phenylquinolin-6-yl)-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol;6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-8-methyl-3-(3-methylphenyl)quinoline-4-carbonitrile;6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-8-methyl-3-(3-methylphenyl)quinoline-4-carbonitrile;6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile;[4-methoxy-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 158385423
[4-chloro-2-methoxy-8-methyl-3-(3-methylphenyl)quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methanol;(2,4-dichloro-3-phenylquinolin-6-yl)-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol;6-[(4-fluorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-(3-methylphenyl)quinoline-4-carbonitrile;6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-8-methyl-3-(3-methylphenyl)quinoline-4-carbonitrile;6-[hydroxy-(3-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile;[4-methoxy-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 159018480
2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile
CID 102151143
2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride
CID 155928858
3-[(4-fluorophenyl)methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]quinoline-2,4-dicarbonitrile
CID 118006681
5-amino-3-(3-fluorophenyl)-1-(4-fluorophenyl)pyrazole-4-carbonitrile
CID 22309822
(S)-N-[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 11750727
6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one
CID 88858053
4-[1-amino-1-[3-(4-fluorophenyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile;dihydrochloride
CID 18629453

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile?
The IUPAC name of 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile (CID 129043988) is 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile?
The canonical SMILES for 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile is Cc1cc(C(C)(c2ccc(F)cc2)c2cncn2C)cc2c(C#N)c(-c3cccc(F)c3)c(C#N)nc12.
What is the InChIKey of 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile?
The InChIKey is GWTDYYTZQSVATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N5/c1-18-11-21(30(2,27-16-35-17-37(27)3)20-7-9-22(31)10-8-20)13-24-25(14-33)28(26(15-34)36-29(18)24)19-5-4-6-23(32)12-19/h4-13,16-17H,1-3H3.
What are the key properties of 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile?
3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile has a molecular weight of 489.53 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile is sourced from PubChem (CID 129043988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).