N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide

C22H19ClF3N3O2 — CID 118047832

IUPACN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C22H19ClF3N3O2/c1-12(2)20(30)27-11-13-3-8-17(23)16(9-13)19-10-18(28-21(31)29-19)14-4-6-15(7-5-14)22(24,25)26/h3-10,12H,11H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyDVAMKGJHLMEIRH-UHFFFAOYSA-N
MW449.86 g/mol
LogP5.05
Rot. Bonds5

About N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 118047832) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID118047832
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC NameN-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C22H19ClF3N3O2/c1-12(2)20(30)27-11-13-3-8-17(23)16(9-13)19-10-18(28-21(31)29-19)14-4-6-15(7-5-14)22(24,25)26/h3-10,12H,11H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyDVAMKGJHLMEIRH-UHFFFAOYSA-N
XLogP5.05
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118038553
N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide
CID 118038554
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]propane-2-sulfonamide
CID 118038561
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyridin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038693
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-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118039171

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide (CID 118047832) is N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is DVAMKGJHLMEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-12(2)20(30)27-11-13-3-8-17(23)16(9-13)19-10-18(28-21(31)29-19)14-4-6-15(7-5-14)22(24,25)26/h3-10,12H,11H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 449.86 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 118047832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).