4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide

C31H30F3N5O — CID 174092908

IUPAC4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
SMILESCc1ccc(C(NCC2CC2)c2cccc(NC(=O)/C(C=C(N)C(F)(F)F)=N/c3cccc(C#N)c3)c2)c(C)c1
InChIInChI=1S/C31H30F3N5O/c1-19-9-12-26(20(2)13-19)29(37-18-21-10-11-21)23-6-4-8-25(15-23)39-30(40)27(16-28(36)31(32,33)34)38-24-7-3-5-22(14-24)17-35/h3-9,12-16,21,29,37H,10-11,18,36H2,1-2H3,(H,39,40)/b28-16?,38-27+
InChIKeyFZVJSPQEHRXZML-MEFSIVBSSA-N
MW545.61 g/mol
LogP6.38
Rot. Bonds9

About 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide

4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide (PubChem CID 174092908) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide.

Molecular Properties

Compound Name4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
PubChem CID174092908
Molecular FormulaC31H30F3N5O
Molecular Weight545.61 g/mol
Exact Mass545.24
IUPAC Name4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
SMILESCc1ccc(C(NCC2CC2)c2cccc(NC(=O)/C(C=C(N)C(F)(F)F)=N/c3cccc(C#N)c3)c2)c(C)c1
InChIInChI=1S/C31H30F3N5O/c1-19-9-12-26(20(2)13-19)29(37-18-21-10-11-21)23-6-4-8-25(15-23)39-30(40)27(16-28(36)31(32,33)34)38-24-7-3-5-22(14-24)17-35/h3-9,12-16,21,29,37H,10-11,18,36H2,1-2H3,(H,39,40)/b28-16?,38-27+
InChIKeyFZVJSPQEHRXZML-MEFSIVBSSA-N
XLogP6.38
TPSA103.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
CID 176872913
4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide
CID 162594976
4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide
CID 162618302
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile
CID 144917257
2-(cyclopropylmethylamino)-2-(2,4-dimethylphenyl)acetonitrile
CID 60997224
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide
CID 123797776
2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide
CID 123248432
N'-(3-cyanophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 108986817
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916638

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide?
The IUPAC name of 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide (CID 174092908) is 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide.
What is the SMILES notation for 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide?
The canonical SMILES for 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide is Cc1ccc(C(NCC2CC2)c2cccc(NC(=O)/C(C=C(N)C(F)(F)F)=N/c3cccc(C#N)c3)c2)c(C)c1.
What is the InChIKey of 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide?
The InChIKey is FZVJSPQEHRXZML-MEFSIVBSSA-N. The full InChI is InChI=1S/C31H30F3N5O/c1-19-9-12-26(20(2)13-19)29(37-18-21-10-11-21)23-6-4-8-25(15-23)39-30(40)27(16-28(36)31(32,33)34)38-24-7-3-5-22(14-24)17-35/h3-9,12-16,21,29,37H,10-11,18,36H2,1-2H3,(H,39,40)/b28-16?,38-27+.
What are the key properties of 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide?
4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide has a molecular weight of 545.61 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide is sourced from PubChem (CID 174092908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).