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

C31H39F2N5O4 — CID 91182718

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

(6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 91182718) has the molecular formula C31H39F2N5O4 and a molecular weight of 583.68 g/mol. Its IUPAC name is (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 91182718
• Molecular Formula: C31H39F2N5O4
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: COCC1=NC(=O)N[C@H](c2ccc(F)c(F)c2)C1C(=O)NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1
• InChI: InChI=1S/C31H39F2N5O4/c1-19(2)29(39)35-23-7-4-6-21(16-23)20-10-14-38(15-11-20)13-5-12-34-30(40)27-26(18-42-3)36-31(41)37-28(27)22-8-9-24(32)25(33)17-22/h4,6-9,16-17,19-20,27-28H,5,10-15,18H2,1-3H3,(H,34,40)(H,35,39)(H,37,41)/t27?,28-/m1/s1
• InChIKey: CXJBWWWCKSOLGO-PLYLYKGUSA-N
• XLogP: 4.41
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide (CID 91182718) is (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide is COCC1=NC(=O)N[C@H](c2ccc(F)c(F)c2)C1C(=O)NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1.

What is the InChIKey of (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is CXJBWWWCKSOLGO-PLYLYKGUSA-N. The full InChI is InChI=1S/C31H39F2N5O4/c1-19(2)29(39)35-23-7-4-6-21(16-23)20-10-14-38(15-11-20)13-5-12-34-30(40)27-26(18-42-3)36-31(41)37-28(27)22-8-9-24(32)25(33)17-22/h4,6-9,16-17,19-20,27-28H,5,10-15,18H2,1-3H3,(H,34,40)(H,35,39)(H,37,41)/t27?,28-/m1/s1.

What are the key properties of (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide?

(6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 583.68 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 91182718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).