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

C23H22ClF3N4O2 — CID 136964671

IUPACN-[[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
SMILESCc1ccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1F
InChIInChI=1S/C23H22ClF3N4O2/c1-12-5-7-14(10-17(12)25)18-29-19(31-21(33)30-18)15-9-13(6-8-16(15)24)11-28-20(32)22(2,3)23(4,26)27/h5-10H,11H2,1-4H3,(H,28,32)(H,29,30,31,33)
InChIKeyYEOIWTLTGHLSLT-UHFFFAOYSA-N
MW478.90 g/mol
LogP4.90
Rot. Bonds6

About 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

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 (PubChem CID 136964671) has the molecular formula C23H22ClF3N4O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID136964671
Molecular FormulaC23H22ClF3N4O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC NameN-[[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
SMILESCc1ccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1F
InChIInChI=1S/C23H22ClF3N4O2/c1-12-5-7-14(10-17(12)25)18-29-19(31-21(33)30-18)15-9-13(6-8-16(15)24)11-28-20(32)22(2,3)23(4,26)27/h5-10H,11H2,1-4H3,(H,28,32)(H,29,30,31,33)
InChIKeyYEOIWTLTGHLSLT-UHFFFAOYSA-N
XLogP4.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118038481
N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038549
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-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118039171
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118047832
N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
CID 118047838
N-[[3-(4-tert-butyl-5-oxo-1,4-dihydroimidazol-2-yl)-4-chlorophenyl]methyl]-2,2,2-trifluoroacetamide
CID 118423547
N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 123203021
N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
CID 123448721
N-[[4-chloro-2-fluoro-3-[2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 123561944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C(C)(F)F)ccc3Cl)[nH]c(=O)n2)cc1F.
What is the InChIKey of 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?
The InChIKey is YEOIWTLTGHLSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2/c1-12-5-7-14(10-17(12)25)18-29-19(31-21(33)30-18)15-9-13(6-8-16(15)24)11-28-20(32)22(2,3)23(4,26)27/h5-10H,11H2,1-4H3,(H,28,32)(H,29,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 478.90 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136964671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).