(4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H26F5N5O2 — CID 10792152

IUPAC(4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESO=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C25H26F5N5O2/c26-17-6-5-16(14-18(17)27)21-20(22(25(28,29)30)34-24(37)33-21)23(36)32-10-3-11-35-12-7-15(8-13-35)19-4-1-2-9-31-19/h1-2,4-6,9,14-15,21H,3,7-8,10-13H2,(H,32,36)(H2,33,34,37)/t21-/m1/s1
InChIKeyIMUVOXNSMVUHSB-OAQYLSRUSA-N
MW523.51 g/mol
LogP3.92
Rot. Bonds7

About (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 10792152) has the molecular formula C25H26F5N5O2 and a molecular weight of 523.51 g/mol. Its IUPAC name is (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID10792152
Molecular FormulaC25H26F5N5O2
Molecular Weight523.51 g/mol
Exact Mass523.20
IUPAC Name(4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESO=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C25H26F5N5O2/c26-17-6-5-16(14-18(17)27)21-20(22(25(28,29)30)34-24(37)33-21)23(36)32-10-3-11-35-12-7-15(8-13-35)19-4-1-2-9-31-19/h1-2,4-6,9,14-15,21H,3,7-8,10-13H2,(H,32,36)(H2,33,34,37)/t21-/m1/s1
InChIKeyIMUVOXNSMVUHSB-OAQYLSRUSA-N
XLogP3.92
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 10792152) is (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is O=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1.
What is the InChIKey of (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is IMUVOXNSMVUHSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26F5N5O2/c26-17-6-5-16(14-18(17)27)21-20(22(25(28,29)30)34-24(37)33-21)23(36)32-10-3-11-35-12-7-15(8-13-35)19-4-1-2-9-31-19/h1-2,4-6,9,14-15,21H,3,7-8,10-13H2,(H,32,36)(H2,33,34,37)/t21-/m1/s1.
What are the key properties of (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 10792152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).