2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C34H30ClF4N3O2 — CID 3655560

IUPAC2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C34H30ClF4N3O2/c1-18-10-19(2)24(11-20(18)17-44-29-9-8-22(36)13-26(29)35)30-25(16-40)32(41)42(23-7-5-6-21(12-23)34(37,38)39)27-14-33(3,4)15-28(43)31(27)30/h5-13,30H,14-15,17,41H2,1-4H3
InChIKeyFFFBJUDZFRNEGX-UHFFFAOYSA-N
MW624.08 g/mol
LogP8.63
Rot. Bonds5

About 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3655560) has the molecular formula C34H30ClF4N3O2 and a molecular weight of 624.08 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3655560
Molecular FormulaC34H30ClF4N3O2
Molecular Weight624.08 g/mol
Exact Mass623.20
IUPAC Name2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C34H30ClF4N3O2/c1-18-10-19(2)24(11-20(18)17-44-29-9-8-22(36)13-26(29)35)30-25(16-40)32(41)42(23-7-5-6-21(12-23)34(37,38)39)27-14-33(3,4)15-28(43)31(27)30/h5-13,30H,14-15,17,41H2,1-4H3
InChIKeyFFFBJUDZFRNEGX-UHFFFAOYSA-N
XLogP8.63
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.08
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4692757
2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5157649
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3287456
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-iodophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3665547
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4616536
2-amino-1-(3-chloro-4-fluorophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4535751
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4156150
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4070170
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4291823
2-amino-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3618352
2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5050371
2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4585898

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3655560) is 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1Cl.
What is the InChIKey of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is FFFBJUDZFRNEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF4N3O2/c1-18-10-19(2)24(11-20(18)17-44-29-9-8-22(36)13-26(29)35)30-25(16-40)32(41)42(23-7-5-6-21(12-23)34(37,38)39)27-14-33(3,4)15-28(43)31(27)30/h5-13,30H,14-15,17,41H2,1-4H3.
What are the key properties of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 624.08 g/mol, XLogP of 8.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3655560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).