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

C23H20ClF4N3O2 — CID 118038481

IUPACN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]c1-c1c(Cl)ccc(CNC(=O)C(C)C)c1F
InChIInChI=1S/C23H20ClF4N3O2/c1-11(2)21(32)29-10-14-6-9-16(24)17(18(14)25)20-12(3)19(30-22(33)31-20)13-4-7-15(8-5-13)23(26,27)28/h4-9,11H,10H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeyGAXPBJGKIMPQTI-UHFFFAOYSA-N
MW481.88 g/mol
LogP5.50
Rot. Bonds5

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

N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 118038481) has the molecular formula C23H20ClF4N3O2 and a molecular weight of 481.88 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-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID118038481
Molecular FormulaC23H20ClF4N3O2
Molecular Weight481.88 g/mol
Exact Mass481.12
IUPAC NameN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]c1-c1c(Cl)ccc(CNC(=O)C(C)C)c1F
InChIInChI=1S/C23H20ClF4N3O2/c1-11(2)21(32)29-10-14-6-9-16(24)17(18(14)25)20-12(3)19(30-22(33)31-20)13-4-7-15(8-5-13)23(26,27)28/h4-9,11H,10H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeyGAXPBJGKIMPQTI-UHFFFAOYSA-N
XLogP5.50
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.88
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 91754669
CID 91754669
CID 118038549
CID 118038549
CID 118038553
CID 118038553
CID 118038554
CID 118038554
CID 118038693
CID 118038693
CID 118038870
CID 118038870
CID 118038936
CID 118038936
CID 118039020
CID 118039020
CID 118039102
CID 118039102
CID 118039171
CID 118039171
CID 118039250
CID 118039250
CID 118047832
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-methylpropanamide?
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-methylpropanamide (CID 118038481) is N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide.
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-methylpropanamide?
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-methylpropanamide is Cc1c(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]c1-c1c(Cl)ccc(CNC(=O)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-methylpropanamide?
The InChIKey is GAXPBJGKIMPQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N3O2/c1-11(2)21(32)29-10-14-6-9-16(24)17(18(14)25)20-12(3)19(30-22(33)31-20)13-4-7-15(8-5-13)23(26,27)28/h4-9,11H,10H2,1-3H3,(H,29,32)(H,30,31,33).
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-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 481.88 g/mol, XLogP of 5.50, 5 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-methylpropanamide is sourced from PubChem (CID 118038481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).