6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide

C24H24F3N5O2 — CID 24719426

IUPAC6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O)c1ccccc1
InChIInChI=1S/C24H24F3N5O2/c1-16(17-6-3-2-4-7-17)29-21(33)20-15-28-23(30-22(20)34)32-12-10-31(11-13-32)19-9-5-8-18(14-19)24(25,26)27/h2-9,14-16H,10-13H2,1H3,(H,29,33)(H,28,30,34)
InChIKeyYYFCTWZYAWKTEV-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.61
Rot. Bonds5

About 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide

6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide (PubChem CID 24719426) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide
PubChem CID24719426
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O)c1ccccc1
InChIInChI=1S/C24H24F3N5O2/c1-16(17-6-3-2-4-7-17)29-21(33)20-15-28-23(30-22(20)34)32-12-10-31(11-13-32)19-9-5-8-18(14-19)24(25,26)27/h2-9,14-16H,10-13H2,1H3,(H,29,33)(H,28,30,34)
InChIKeyYYFCTWZYAWKTEV-UHFFFAOYSA-N
XLogP3.61
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide (CID 24719426) is 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide is CC(NC(=O)c1cnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O)c1ccccc1.
What is the InChIKey of 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide?
The InChIKey is YYFCTWZYAWKTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-16(17-6-3-2-4-7-17)29-21(33)20-15-28-23(30-22(20)34)32-12-10-31(11-13-32)19-9-5-8-18(14-19)24(25,26)27/h2-9,14-16H,10-13H2,1H3,(H,29,33)(H,28,30,34).
What are the key properties of 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide?
6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide has a molecular weight of 471.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 24719426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).