(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C27H28F3N5O2 — CID 10791844

About (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 10791844) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 10791844
• Molecular Formula: C27H28F3N5O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
• InChI: InChI=1S/C27H28F3N5O2/c1-16-24(25(34-27(37)33-16)18-3-6-22(29)23(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,17,25H,2,7-12H2,1H3,(H,32,36)(H2,33,34,37)/t25-/m1/s1
• InChIKey: KOEKJPAUBRTOCK-RUZDIDTESA-N
• XLogP: 3.99
• TPSA: 97.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 10791844) is (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1.

What is the InChIKey of (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is KOEKJPAUBRTOCK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-16-24(25(34-27(37)33-16)18-3-6-22(29)23(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,17,25H,2,7-12H2,1H3,(H,32,36)(H2,33,34,37)/t25-/m1/s1.

What are the key properties of (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 10791844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).