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

C27H31F3N4O2 — CID 10815240

IUPAC(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1
InChIInChI=1S/C27H31F3N4O2/c1-17-24(25(33(2)27(36)32-17)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,25H,3,10-15H2,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1
InChIKeyCHSVWGZALFVOMB-RUZDIDTESA-N
MW500.57 g/mol
LogP4.46
Rot. Bonds7

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

(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 10815240) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide
PubChem CID10815240
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1
InChIInChI=1S/C27H31F3N4O2/c1-17-24(25(33(2)27(36)32-17)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,25H,3,10-15H2,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1
InChIKeyCHSVWGZALFVOMB-RUZDIDTESA-N
XLogP4.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide (CID 10815240) is (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1.
What is the InChIKey of (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is CHSVWGZALFVOMB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-17-24(25(33(2)27(36)32-17)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,25H,3,10-15H2,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1.
What are the key properties of (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide?
(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 10815240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).