N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide

C18H16F3N5O4 — CID 154650319

IUPACN-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
SMILESO=Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)cc1
InChIInChI=1S/C18H16F3N5O4/c19-18(20,21)15(28)24-7-9-25(10-8-24)16(29)22-14-5-6-26(17(30)23-14)13-3-1-12(11-27)2-4-13/h1-6,11H,7-10H2,(H,22,23,29,30)
InChIKeyYVYDAJQFHREEOQ-UHFFFAOYSA-N
MW423.35 g/mol
LogP1.28
Rot. Bonds3

About N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide

N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide (PubChem CID 154650319) has the molecular formula C18H16F3N5O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
PubChem CID154650319
Molecular FormulaC18H16F3N5O4
Molecular Weight423.35 g/mol
Exact Mass423.12
IUPAC NameN-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
SMILESO=Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)cc1
InChIInChI=1S/C18H16F3N5O4/c19-18(20,21)15(28)24-7-9-25(10-8-24)16(29)22-14-5-6-26(17(30)23-14)13-3-1-12(11-27)2-4-13/h1-6,11H,7-10H2,(H,22,23,29,30)
InChIKeyYVYDAJQFHREEOQ-UHFFFAOYSA-N
XLogP1.28
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide (CID 154650319) is N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide is O=Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(F)(F)F)CC3)nc2=O)cc1.
What is the InChIKey of N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The InChIKey is YVYDAJQFHREEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O4/c19-18(20,21)15(28)24-7-9-25(10-8-24)16(29)22-14-5-6-26(17(30)23-14)13-3-1-12(11-27)2-4-13/h1-6,11H,7-10H2,(H,22,23,29,30).
What are the key properties of N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide has a molecular weight of 423.35 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide is sourced from PubChem (CID 154650319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).