(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide

C26H24F4N4O4 — CID 11756842

IUPAC(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
SMILESC[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)[C@@H]1CCCN2C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12
InChIInChI=1S/C26H24F4N4O4/c1-15(17-6-3-2-4-7-17)34(25(38)26(28,29)30)19-8-5-13-33-22(19)32-20(21(35)24(33)37)23(36)31-14-16-9-11-18(27)12-10-16/h2-4,6-7,9-12,15,19-20H,5,8,13-14H2,1H3,(H,31,36)/t15-,19+,20?/m0/s1
InChIKeyXSSZFFGKOHHSJM-SXBLTQOBSA-N
MW532.49 g/mol
LogP2.93
Rot. Bonds6

About (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide

(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 11756842) has the molecular formula C26H24F4N4O4 and a molecular weight of 532.49 g/mol. Its IUPAC name is (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID11756842
Molecular FormulaC26H24F4N4O4
Molecular Weight532.49 g/mol
Exact Mass532.17
IUPAC Name(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
SMILESC[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)[C@@H]1CCCN2C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12
InChIInChI=1S/C26H24F4N4O4/c1-15(17-6-3-2-4-7-17)34(25(38)26(28,29)30)19-8-5-13-33-22(19)32-20(21(35)24(33)37)23(36)31-14-16-9-11-18(27)12-10-16/h2-4,6-7,9-12,15,19-20H,5,8,13-14H2,1H3,(H,31,36)/t15-,19+,20?/m0/s1
InChIKeyXSSZFFGKOHHSJM-SXBLTQOBSA-N
XLogP2.93
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-9-[methyl([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10368383
9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10027528
9-[dimethylsulfamoyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 11757666
N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide
CID 10001950
8-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10247941
N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 10254376
2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide
CID 16661478
N-[(4-fluorophenyl)methyl]-2-oxo-1-phenylimidazolidine-4-carboxamide
CID 134793482
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
N-[(4-fluorophenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344209
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503

Frequently Asked Questions

What is the IUPAC name of (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide (CID 11756842) is (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide is C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)[C@@H]1CCCN2C(=O)C(=O)C(C(=O)NCc3ccc(F)cc3)N=C12.
What is the InChIKey of (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is XSSZFFGKOHHSJM-SXBLTQOBSA-N. The full InChI is InChI=1S/C26H24F4N4O4/c1-15(17-6-3-2-4-7-17)34(25(38)26(28,29)30)19-8-5-13-33-22(19)32-20(21(35)24(33)37)23(36)31-14-16-9-11-18(27)12-10-16/h2-4,6-7,9-12,15,19-20H,5,8,13-14H2,1H3,(H,31,36)/t15-,19+,20?/m0/s1.
What are the key properties of (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide?
(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 532.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 11756842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).