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

C23H22ClF4N3O2 — CID 123203021

IUPACN-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C2=NC(=O)NC(c3ccc(C(F)(F)F)cc3)C2)c1F
InChIInChI=1S/C23H22ClF4N3O2/c1-22(2,3)20(32)29-11-13-6-9-15(24)18(19(13)25)17-10-16(30-21(33)31-17)12-4-7-14(8-5-12)23(26,27)28/h4-9,16H,10-11H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyLGELJNZZVFNDLD-UHFFFAOYSA-N
MW483.89 g/mol
LogP5.80
Rot. Bonds4

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

N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 123203021) has the molecular formula C23H22ClF4N3O2 and a molecular weight of 483.89 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID123203021
Molecular FormulaC23H22ClF4N3O2
Molecular Weight483.89 g/mol
Exact Mass483.13
IUPAC NameN-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C2=NC(=O)NC(c3ccc(C(F)(F)F)cc3)C2)c1F
InChIInChI=1S/C23H22ClF4N3O2/c1-22(2,3)20(32)29-11-13-6-9-15(24)18(19(13)25)17-10-16(30-21(33)31-17)12-4-7-14(8-5-12)23(26,27)28/h4-9,16H,10-11H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyLGELJNZZVFNDLD-UHFFFAOYSA-N
XLogP5.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.89
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of 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) is N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C2=NC(=O)NC(c3ccc(C(F)(F)F)cc3)C2)c1F.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is LGELJNZZVFNDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N3O2/c1-22(2,3)20(32)29-11-13-6-9-15(24)18(19(13)25)17-10-16(30-21(33)31-17)12-4-7-14(8-5-12)23(26,27)28/h4-9,16H,10-11H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 483.89 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 123203021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).