(6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

C28H30F3N5O2 — CID 10839825

About (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

(6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 10839825) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 10839825
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
• InChI: InChI=1S/C28H30F3N5O2/c1-18-24(25(34-27(38)35(18)2)19-4-9-22(30)23(31)16-19)26(37)33-12-3-13-36-14-10-28(17-32,11-15-36)20-5-7-21(29)8-6-20/h4-9,16,25H,3,10-15H2,1-2H3,(H,33,37)(H,34,38)/t25-/m1/s1
• InChIKey: PPRGGQATMMRENB-RUZDIDTESA-N
• XLogP: 4.14
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
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 (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (CID 10839825) is (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C.

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

The InChIKey is PPRGGQATMMRENB-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-18-24(25(34-27(38)35(18)2)19-4-9-22(30)23(31)16-19)26(37)33-12-3-13-36-14-10-28(17-32,11-15-36)20-5-7-21(29)8-6-20/h4-9,16,25H,3,10-15H2,1-2H3,(H,33,37)(H,34,38)/t25-/m1/s1.

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

(6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 10839825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).