N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide

C25H24ClF3N4O2 — CID 136964744

IUPACN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(=O)C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C25H24ClF3N4O2/c1-33(22(34)24(25(27,28)29)12-6-3-7-13-24)15-16-10-11-19(26)18(14-16)21-30-20(31-23(35)32-21)17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,30,31,32,35)
InChIKeyQSIOJLWKNFGHLD-UHFFFAOYSA-N
MW504.94 g/mol
LogP5.62
Rot. Bonds5

About N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide

N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 136964744) has the molecular formula C25H24ClF3N4O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID136964744
Molecular FormulaC25H24ClF3N4O2
Molecular Weight504.94 g/mol
Exact Mass504.15
IUPAC NameN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(=O)C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C25H24ClF3N4O2/c1-33(22(34)24(25(27,28)29)12-6-3-7-13-24)15-16-10-11-19(26)18(14-16)21-30-20(31-23(35)32-21)17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,30,31,32,35)
InChIKeyQSIOJLWKNFGHLD-UHFFFAOYSA-N
XLogP5.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

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
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-N-methylacetamide
CID 136964690
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N-methylacetamide
CID 136964693
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N,N-dimethylacetamide
CID 136964695
N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide
CID 136964696
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-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964722
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)cyclopentane-1-carboxamide
CID 136964752
(2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 136964755
(2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide
CID 136964756
(2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide
CID 136964758

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of 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) is N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide is CN(Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(=O)C1(C(F)(F)F)CCCCC1.
What is the InChIKey of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is QSIOJLWKNFGHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2/c1-33(22(34)24(25(27,28)29)12-6-3-7-13-24)15-16-10-11-19(26)18(14-16)21-30-20(31-23(35)32-21)17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,30,31,32,35).
What are the key properties of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 504.94 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 136964744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).