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

C28H31F2N5O3 — CID 10506222

IUPAC(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOCC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIInChI=1S/C28H31F2N5O3/c1-38-17-24-25(26(34-28(37)33-24)19-7-8-22(29)23(30)15-19)27(36)32-11-4-12-35-13-9-18(10-14-35)21-6-3-2-5-20(21)16-31/h2-3,5-8,15,18,26H,4,9-14,17H2,1H3,(H,32,36)(H2,33,34,37)/t26-/m1/s1
InChIKeyLPFHZQURBIZPDW-AREMUKBSSA-N
MW523.58 g/mol
LogP3.48
Rot. Bonds9

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

(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 10506222) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is (4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-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-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID10506222
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOCC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIInChI=1S/C28H31F2N5O3/c1-38-17-24-25(26(34-28(37)33-24)19-7-8-22(29)23(30)15-19)27(36)32-11-4-12-35-13-9-18(10-14-35)21-6-3-2-5-20(21)16-31/h2-3,5-8,15,18,26H,4,9-14,17H2,1H3,(H,32,36)(H2,33,34,37)/t26-/m1/s1
InChIKeyLPFHZQURBIZPDW-AREMUKBSSA-N
XLogP3.48
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(methoxymethyl)-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-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 10506222) is (4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COCC1=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-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is LPFHZQURBIZPDW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-38-17-24-25(26(34-28(37)33-24)19-7-8-22(29)23(30)15-19)27(36)32-11-4-12-35-13-9-18(10-14-35)21-6-3-2-5-20(21)16-31/h2-3,5-8,15,18,26H,4,9-14,17H2,1H3,(H,32,36)(H2,33,34,37)/t26-/m1/s1.
What are the key properties of (4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 10506222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).