N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

C24H24F3N3O2 — CID 136982966

IUPACN-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O2/c1-23(2,3)20(16-11-9-15(10-12-16)14-24(25,26)27)30-22(32)18-13-19(31)29-21(28-18)17-7-5-4-6-8-17/h4-13,20H,14H2,1-3H3,(H,30,32)(H,28,29,31)/t20-/m0/s1
InChIKeyDYVGTTJUVMAEKI-FQEVSTJZSA-N
MW443.47 g/mol
LogP5.06
Rot. Bonds5

About N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (PubChem CID 136982966) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
PubChem CID136982966
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC NameN-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O2/c1-23(2,3)20(16-11-9-15(10-12-16)14-24(25,26)27)30-22(32)18-13-19(31)29-21(28-18)17-7-5-4-6-8-17/h4-13,20H,14H2,1-3H3,(H,30,32)(H,28,29,31)/t20-/m0/s1
InChIKeyDYVGTTJUVMAEKI-FQEVSTJZSA-N
XLogP5.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (CID 136982966) is N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The InChIKey is DYVGTTJUVMAEKI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-23(2,3)20(16-11-9-15(10-12-16)14-24(25,26)27)30-22(32)18-13-19(31)29-21(28-18)17-7-5-4-6-8-17/h4-13,20H,14H2,1-3H3,(H,30,32)(H,28,29,31)/t20-/m0/s1.
What are the key properties of N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).