N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide

C22H19ClF3N3O2 — CID 118038554

IUPACN-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(c1ccc(Cl)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C22H19ClF3N3O2/c1-12(2)20(30)29-19(14-5-9-16(23)10-6-14)18-11-17(27-21(31)28-18)13-3-7-15(8-4-13)22(24,25)26/h3-12,19H,1-2H3,(H,29,30)(H,27,28,31)
InChIKeySEZFEEHHSRVSHY-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.97
Rot. Bonds5

About N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide

N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide (PubChem CID 118038554) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide
PubChem CID118038554
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC NameN-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(c1ccc(Cl)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C22H19ClF3N3O2/c1-12(2)20(30)29-19(14-5-9-16(23)10-6-14)18-11-17(27-21(31)28-18)13-3-7-15(8-4-13)22(24,25)26/h3-12,19H,1-2H3,(H,29,30)(H,27,28,31)
InChIKeySEZFEEHHSRVSHY-UHFFFAOYSA-N
XLogP4.97
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-3-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroazete-2-carboxamide
CID 102005341
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethyl)-2,8-dimethyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide
CID 90779402
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-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118038553
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-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118039020
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118039102
N-[[4-chloro-2-fluoro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118039250
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118047832

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide (CID 118038554) is N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NC(c1ccc(Cl)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide?
The InChIKey is SEZFEEHHSRVSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-12(2)20(30)29-19(14-5-9-16(23)10-6-14)18-11-17(27-21(31)28-18)13-3-7-15(8-4-13)22(24,25)26/h3-12,19H,1-2H3,(H,29,30)(H,27,28,31).
What are the key properties of N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide?
N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide has a molecular weight of 449.86 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 118038554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).