1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

C29H34F3N7O — CID 58366823

IUPAC1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N(C)CCCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H34F3N7O/c1-19-8-9-21(12-27(19)39-18-26(34-35-39)25-17-33-38(6)20(25)2)13-28(40)22-14-23(29(30,31)32)16-24(15-22)37(5)11-7-10-36(3)4/h8-9,12,14-18H,7,10-11,13H2,1-6H3
InChIKeyROFQMYDDDZGRPW-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.12
Rot. Bonds10

About 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366823) has the molecular formula C29H34F3N7O and a molecular weight of 553.63 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
PubChem CID58366823
Molecular FormulaC29H34F3N7O
Molecular Weight553.63 g/mol
Exact Mass553.28
IUPAC Name1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N(C)CCCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H34F3N7O/c1-19-8-9-21(12-27(19)39-18-26(34-35-39)25-17-33-38(6)20(25)2)13-28(40)22-14-23(29(30,31)32)16-24(15-22)37(5)11-7-10-36(3)4/h8-9,12,14-18H,7,10-11,13H2,1-6H3
InChIKeyROFQMYDDDZGRPW-UHFFFAOYSA-N
XLogP5.12
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[4-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389232
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389400
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389401
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
N-(5-carbamoyl-2-(4-methyl-1H-pyrazol-1-yl)phenyl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429
3-(1-methyl-1H-pyrazol-3-yl)-N-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118392500
N-(1-acetyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
2-fluoro-N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392870
N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392877
(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
CID 118707704

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (CID 58366823) is 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is Cc1ccc(CC(=O)c2cc(N(C)CCCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The InChIKey is ROFQMYDDDZGRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O/c1-19-8-9-21(12-27(19)39-18-26(34-35-39)25-17-33-38(6)20(25)2)13-28(40)22-14-23(29(30,31)32)16-24(15-22)37(5)11-7-10-36(3)4/h8-9,12,14-18H,7,10-11,13H2,1-6H3.
What are the key properties of 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 553.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).