N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile

C35H40F3N3O — CID 144916701

IUPACN,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile
SMILESCC/C=C(/C=C(/C(=O)CCC)N(C)c1cccc(C#N)c1)C(F)(F)F.Cc1cccc(C(c2ccccc2)N(C)C)c1
InChIInChI=1S/C19H21F3N2O.C16H19N/c1-4-7-15(19(20,21)22)12-17(18(25)8-5-2)24(3)16-10-6-9-14(11-16)13-23;1-13-8-7-11-15(12-13)16(17(2)3)14-9-5-4-6-10-14/h6-7,9-12H,4-5,8H2,1-3H3;4-12,16H,1-3H3/b15-7-,17-12-;
InChIKeyBRODJQRMGGDWPP-NOPSSEKRSA-N
MW575.72 g/mol
LogP8.79
Rot. Bonds10

About N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile

N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile (PubChem CID 144916701) has the molecular formula C35H40F3N3O and a molecular weight of 575.72 g/mol. Its IUPAC name is N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile.

Molecular Properties

Compound NameN,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile
PubChem CID144916701
Molecular FormulaC35H40F3N3O
Molecular Weight575.72 g/mol
Exact Mass575.31
IUPAC NameN,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile
SMILESCC/C=C(/C=C(/C(=O)CCC)N(C)c1cccc(C#N)c1)C(F)(F)F.Cc1cccc(C(c2ccccc2)N(C)C)c1
InChIInChI=1S/C19H21F3N2O.C16H19N/c1-4-7-15(19(20,21)22)12-17(18(25)8-5-2)24(3)16-10-6-9-14(11-16)13-23;1-13-8-7-11-15(12-13)16(17(2)3)14-9-5-4-6-10-14/h6-7,9-12H,4-5,8H2,1-3H3;4-12,16H,1-3H3/b15-7-,17-12-;
InChIKeyBRODJQRMGGDWPP-NOPSSEKRSA-N
XLogP8.79
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916386
2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide
CID 123248432
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile
CID 143269003
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
(2Z,4Z)-2-(3-cyanoanilino)-N-ethenyl-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144916247
N-(3-cyanophenyl)-4-ethoxy-N-methylbutanamide
CID 78974691
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid
CID 87972235
2-amino-N-(3-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 79813224
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile?
The IUPAC name of N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile (CID 144916701) is N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile.
What is the SMILES notation for N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile?
The canonical SMILES for N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile is CC/C=C(/C=C(/C(=O)CCC)N(C)c1cccc(C#N)c1)C(F)(F)F.Cc1cccc(C(c2ccccc2)N(C)C)c1.
What is the InChIKey of N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile?
The InChIKey is BRODJQRMGGDWPP-NOPSSEKRSA-N. The full InChI is InChI=1S/C19H21F3N2O.C16H19N/c1-4-7-15(19(20,21)22)12-17(18(25)8-5-2)24(3)16-10-6-9-14(11-16)13-23;1-13-8-7-11-15(12-13)16(17(2)3)14-9-5-4-6-10-14/h6-7,9-12H,4-5,8H2,1-3H3;4-12,16H,1-3H3/b15-7-,17-12-;.
What are the key properties of N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile?
N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile has a molecular weight of 575.72 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile is sourced from PubChem (CID 144916701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).