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

C25H27F3N4O3 — CID 10601065

IUPAC(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESO=C1NC=C(C(=O)NCCCN2CCC(O)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C25H27F3N4O3/c26-18-5-3-17(4-6-18)25(35)8-12-32(13-9-25)11-1-10-29-23(33)19-15-30-24(34)31-22(19)16-2-7-20(27)21(28)14-16/h2-7,14-15,22,35H,1,8-13H2,(H,29,33)(H2,30,31,34)/t22-/m1/s1
InChIKeyHFLJPWVGDQIPJB-JOCHJYFZSA-N
MW488.51 g/mol
LogP2.83
Rot. Bonds7

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

(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 10601065) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID10601065
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESO=C1NC=C(C(=O)NCCCN2CCC(O)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C25H27F3N4O3/c26-18-5-3-17(4-6-18)25(35)8-12-32(13-9-25)11-1-10-29-23(33)19-15-30-24(34)31-22(19)16-2-7-20(27)21(28)14-16/h2-7,14-15,22,35H,1,8-13H2,(H,29,33)(H2,30,31,34)/t22-/m1/s1
InChIKeyHFLJPWVGDQIPJB-JOCHJYFZSA-N
XLogP2.83
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-(3,4-Difluoro-phenyl)-3-[3-(4-methoxy-4-phenyl-piperidin-1-yl)-propylcarbamoyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10626610
(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10719222
1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)-3-(4-fluorobenzyl)urea
CID 49798085
1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)-3-(2,4-difluorobenzyl)urea
CID 49798089
1-allyl-1-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)-3-(3,4-difluorobenzyl)urea
CID 49798090
N-[1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57889234
1-Allyl-1-(1-(((3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)-3-(4-(trifluoromethyl)benzyl)urea
CID 69091872
6-(2-Fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 4247070
2,6-difluoro-N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 16676884
3,5-difluoro-N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 16676885
2-fluoro-N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 16677166
2,6-difluoro-N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 16677255

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 10601065) is (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is O=C1NC=C(C(=O)NCCCN2CCC(O)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1.
What is the InChIKey of (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is HFLJPWVGDQIPJB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c26-18-5-3-17(4-6-18)25(35)8-12-32(13-9-25)11-1-10-29-23(33)19-15-30-24(34)31-22(19)16-2-7-20(27)21(28)14-16/h2-7,14-15,22,35H,1,8-13H2,(H,29,33)(H2,30,31,34)/t22-/m1/s1.
What are the key properties of (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 10601065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).