N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide

C20H20F3N5O4 — CID 154650412

IUPACN-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
SMILESCC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)cc1
InChIInChI=1S/C20H20F3N5O4/c1-13(29)12-14-2-4-15(5-3-14)28-7-6-16(25-19(28)32)24-18(31)27-10-8-26(9-11-27)17(30)20(21,22)23/h2-7H,8-12H2,1H3,(H,24,25,31,32)
InChIKeyTXZRNAJHJCTYCM-UHFFFAOYSA-N
MW451.41 g/mol
LogP1.60
Rot. Bonds4

About N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide

N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide (PubChem CID 154650412) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
PubChem CID154650412
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC NameN-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
SMILESCC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)cc1
InChIInChI=1S/C20H20F3N5O4/c1-13(29)12-14-2-4-15(5-3-14)28-7-6-16(25-19(28)32)24-18(31)27-10-8-26(9-11-27)17(30)20(21,22)23/h2-7H,8-12H2,1H3,(H,24,25,31,32)
InChIKeyTXZRNAJHJCTYCM-UHFFFAOYSA-N
XLogP1.60
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-Acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methylphenyl)guanidine
CID 155524591
4-{3-Methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53184250
4-{2-Methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53184279
1-[1-(4-Acetylpiperazine-1-carbonyl)cyclohexyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 6487920
3,5-dioxo-N-[4-(2,2,2-trifluoroethyl)phenyl]-1,4-diazaspiro[5.5]undecane-1-carboxamide
CID 126810185
2-[5-amino-2-[4-(dimethylamino)phenyl]-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
CID 21851389
2-[2-[4-(dimethylamino)phenyl]-5-(methylamino)-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
CID 21851429
2-[2-(4-acetamidophenyl)-5-amino-6-oxopyrimidin-1-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
CID 21851476
2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 24995622
4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 57844085
N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689632
N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide
CID 59690336

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide (CID 154650412) is N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide is CC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)cc1.
What is the InChIKey of N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The InChIKey is TXZRNAJHJCTYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-13(29)12-14-2-4-15(5-3-14)28-7-6-16(25-19(28)32)24-18(31)27-10-8-26(9-11-27)17(30)20(21,22)23/h2-7H,8-12H2,1H3,(H,24,25,31,32).
What are the key properties of N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide has a molecular weight of 451.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide is sourced from PubChem (CID 154650412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).