N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide

C24H22ClF4N3O2 — CID 118038936

IUPACN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]c1-c1c(Cl)ccc(CNC(=O)C(C)(C)C)c1F
InChIInChI=1S/C24H22ClF4N3O2/c1-12-19(13-5-8-15(9-6-13)24(27,28)29)31-22(34)32-20(12)17-16(25)10-7-14(18(17)26)11-30-21(33)23(2,3)4/h5-10H,11H2,1-4H3,(H,30,33)(H,31,32,34)
InChIKeyWCIKRFPTWJNCOH-UHFFFAOYSA-N
MW495.90 g/mol
LogP5.89
Rot. Bonds4

About N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 118038936) has the molecular formula C24H22ClF4N3O2 and a molecular weight of 495.90 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID118038936
Molecular FormulaC24H22ClF4N3O2
Molecular Weight495.90 g/mol
Exact Mass495.13
IUPAC NameN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]c1-c1c(Cl)ccc(CNC(=O)C(C)(C)C)c1F
InChIInChI=1S/C24H22ClF4N3O2/c1-12-19(13-5-8-15(9-6-13)24(27,28)29)31-22(34)32-20(12)17-16(25)10-7-14(18(17)26)11-30-21(33)23(2,3)4/h5-10H,11H2,1-4H3,(H,30,33)(H,31,32,34)
InChIKeyWCIKRFPTWJNCOH-UHFFFAOYSA-N
XLogP5.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.90
LogP ≤ 55.89
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-[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-[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
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-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of 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) is N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide is Cc1c(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]c1-c1c(Cl)ccc(CNC(=O)C(C)(C)C)c1F.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is WCIKRFPTWJNCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N3O2/c1-12-19(13-5-8-15(9-6-13)24(27,28)29)31-22(34)32-20(12)17-16(25)10-7-14(18(17)26)11-30-21(33)23(2,3)4/h5-10H,11H2,1-4H3,(H,30,33)(H,31,32,34).
What are the key properties of N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 495.90 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118038936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).