(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

C29H32F3N5 — CID 129131738

IUPAC(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
SMILESCN/C(=C\N)C(C)(c1ccc2nc(C)c(Cc3ccc(C(F)(F)F)cc3)c(C)c2c1)c1cnc(C)n1C
InChIInChI=1S/C29H32F3N5/c1-17-23(13-20-7-9-21(10-8-20)29(30,31)32)18(2)36-25-12-11-22(14-24(17)25)28(4,26(15-33)34-5)27-16-35-19(3)37(27)6/h7-12,14-16,34H,13,33H2,1-6H3/b26-15-
InChIKeyWAFXGPKQULAPNE-YSMPRRRNSA-N
MW507.60 g/mol
LogP5.83
Rot. Bonds6

About (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

(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 (PubChem CID 129131738) has the molecular formula C29H32F3N5 and a molecular weight of 507.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129131738
Molecular FormulaC29H32F3N5
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Name(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
SMILESCN/C(=C\N)C(C)(c1ccc2nc(C)c(Cc3ccc(C(F)(F)F)cc3)c(C)c2c1)c1cnc(C)n1C
InChIInChI=1S/C29H32F3N5/c1-17-23(13-20-7-9-21(10-8-20)29(30,31)32)18(2)36-25-12-11-22(14-24(17)25)28(4,26(15-33)34-5)27-16-35-19(3)37(27)6/h7-12,14-16,34H,13,33H2,1-6H3/b26-15-
InChIKeyWAFXGPKQULAPNE-YSMPRRRNSA-N
XLogP5.83
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile
CID 162594709
[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118006341
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
[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-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118012408
(3-benzyl-2,4-dimethylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220812
[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-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol
CID 90102948
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118006127
4-ethyl-2-methyl-3-propyl-6-(trifluoromethyl)quinoline
CID 125452574
6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
CID 118012506

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN/C(=C\N)C(C)(c1ccc2nc(C)c(Cc3ccc(C(F)(F)F)cc3)c(C)c2c1)c1cnc(C)n1C.
What is the InChIKey of (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?
The InChIKey is WAFXGPKQULAPNE-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H32F3N5/c1-17-23(13-20-7-9-21(10-8-20)29(30,31)32)18(2)36-25-12-11-22(14-24(17)25)28(4,26(15-33)34-5)27-16-35-19(3)37(27)6/h7-12,14-16,34H,13,33H2,1-6H3/b26-15-.
What are the key properties of (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?
(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 has a molecular weight of 507.60 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129131738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).