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

C27H29F2N5O2 — CID 10624993

IUPAC(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIInChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,25H,4,9-14H2,1H3,(H,31,35)(H2,32,33,36)/t25-/m1/s1
InChIKeyWWSQNSZOZLXYNN-RUZDIDTESA-N
MW493.56 g/mol
LogP3.85
Rot. Bonds7

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

(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 10624993) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is (4R)-N-[3-[4-(2-cyanophenyl)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-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID10624993
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIInChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,25H,4,9-14H2,1H3,(H,31,35)(H2,32,33,36)/t25-/m1/s1
InChIKeyWWSQNSZOZLXYNN-RUZDIDTESA-N
XLogP3.85
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.85
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)-N-[3-[4-(2-cyanophenyl)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-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 10624993) is (4R)-N-[3-[4-(2-cyanophenyl)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-cyanophenyl)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-cyanophenyl)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(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1.
What is the InChIKey of (4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is WWSQNSZOZLXYNN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,25H,4,9-14H2,1H3,(H,31,35)(H2,32,33,36)/t25-/m1/s1.
What are the key properties of (4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 3.85, 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-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 10624993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).