N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

C21H17F4N3O2 — CID 136982882

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C21H17F4N3O2/c1-2-16(13-8-9-14(15(22)10-13)21(23,24)25)27-20(30)17-11-18(29)28-19(26-17)12-6-4-3-5-7-12/h3-11,16H,2H2,1H3,(H,27,30)(H,26,28,29)/t16-/m1/s1
InChIKeyAFCXGEASPKWXHB-MRXNPFEDSA-N
MW419.38 g/mol
LogP4.48
Rot. Bonds5

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (PubChem CID 136982882) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
PubChem CID136982882
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C21H17F4N3O2/c1-2-16(13-8-9-14(15(22)10-13)21(23,24)25)27-20(30)17-11-18(29)28-19(26-17)12-6-4-3-5-7-12/h3-11,16H,2H2,1H3,(H,27,30)(H,26,28,29)/t16-/m1/s1
InChIKeyAFCXGEASPKWXHB-MRXNPFEDSA-N
XLogP4.48
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (CID 136982882) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is CC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The InChIKey is AFCXGEASPKWXHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-2-16(13-8-9-14(15(22)10-13)21(23,24)25)27-20(30)17-11-18(29)28-19(26-17)12-6-4-3-5-7-12/h3-11,16H,2H2,1H3,(H,27,30)(H,26,28,29)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).