6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one

C24H22ClF3N4O — CID 136964995

IUPAC6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one
SMILESCCCc1cccc(-c2nc(-c3cc(CNC4=CC4(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C24H22ClF3N4O/c1-3-5-14-6-4-7-16(10-14)20-30-21(32-22(33)31-20)17-11-15(8-9-18(17)25)13-29-19-12-23(19,2)24(26,27)28/h4,6-12,29H,3,5,13H2,1-2H3,(H,30,31,32,33)
InChIKeyKRJNMEKMQQXQBU-UHFFFAOYSA-N
MW474.91 g/mol
LogP5.66
Rot. Bonds7

About 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one

6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 136964995) has the molecular formula C24H22ClF3N4O and a molecular weight of 474.91 g/mol. Its IUPAC name is 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one
PubChem CID136964995
Molecular FormulaC24H22ClF3N4O
Molecular Weight474.91 g/mol
Exact Mass474.14
IUPAC Name6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one
SMILESCCCc1cccc(-c2nc(-c3cc(CNC4=CC4(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C24H22ClF3N4O/c1-3-5-14-6-4-7-16(10-14)20-30-21(32-22(33)31-20)17-11-15(8-9-18(17)25)13-29-19-12-23(19,2)24(26,27)28/h4,6-12,29H,3,5,13H2,1-2H3,(H,30,31,32,33)
InChIKeyKRJNMEKMQQXQBU-UHFFFAOYSA-N
XLogP5.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.91
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one 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

2-[3-[4-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxo-1H-pyrimidin-6-yl]phenyl]acetonitrile
CID 67962802
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 91754669
N-[[4-chloro-2-fluoro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038870
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038936
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118047832
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3-difluoro-2,2-dimethylbutanamide
CID 136964671
6-(2-chloro-5-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964678
6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964689
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-N-methylacetamide
CID 136964690
N-[[4-chloro-3-[4-[4-(2-methylpropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964718
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964728
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 136964744

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one (CID 136964995) is 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one is CCCc1cccc(-c2nc(-c3cc(CNC4=CC4(C)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)c1.
What is the InChIKey of 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is KRJNMEKMQQXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O/c1-3-5-14-6-4-7-16(10-14)20-30-21(32-22(33)31-20)17-11-15(8-9-18(17)25)13-29-19-12-23(19,2)24(26,27)28/h4,6-12,29H,3,5,13H2,1-2H3,(H,30,31,32,33).
What are the key properties of 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 474.91 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).