N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide

C30H34F3N5O4 — CID 91290011

About N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide

N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide (PubChem CID 91290011) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide
• PubChem CID: 91290011
• Molecular Formula: C30H34F3N5O4
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.26
• IUPAC Name: N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide
• SMILES: CC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)N=C(C)C(C(C)=O)C3c3cc(F)c(F)c(F)c3)CC2)c1
• InChI: InChI=1S/C30H34F3N5O4/c1-17-26(18(2)39)28(22-15-24(31)27(33)25(32)16-22)38(30(42)35-17)29(41)34-10-5-11-37-12-8-20(9-13-37)21-6-4-7-23(14-21)36-19(3)40/h4,6-7,14-16,20,26,28H,5,8-13H2,1-3H3,(H,34,41)(H,36,40)
• InChIKey: FNRBBYUIHXOGGL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide?

The IUPAC name of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide (CID 91290011) is N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide is CC(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)N=C(C)C(C(C)=O)C3c3cc(F)c(F)c(F)c3)CC2)c1.

What is the InChIKey of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide?

The InChIKey is FNRBBYUIHXOGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-17-26(18(2)39)28(22-15-24(31)27(33)25(32)16-22)38(30(42)35-17)29(41)34-10-5-11-37-12-8-20(9-13-37)21-6-4-7-23(14-21)36-19(3)40/h4,6-7,14-16,20,26,28H,5,8-13H2,1-3H3,(H,34,41)(H,36,40).

What are the key properties of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide?

N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide has a molecular weight of 585.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 91290011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).