(4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide

C35H45F2N5O5 — CID 142106873

About (4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide

(4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 142106873) has the molecular formula C35H45F2N5O5 and a molecular weight of 653.77 g/mol. Its IUPAC name is (4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide
• PubChem CID: 142106873
• Molecular Formula: C35H45F2N5O5
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.34
• IUPAC Name: (4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide
• SMILES: C=C(OC)C1=C(COC)NC(=O)N(C(=O)NCCCN2CCC(c3cccc(NC(=O)CC(C)C)c3)CC2)[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C35H45F2N5O5/c1-22(2)18-31(43)39-27-9-6-8-25(19-27)24-12-16-41(17-13-24)15-7-14-38-34(44)42-33(26-10-11-28(36)29(37)20-26)32(23(3)47-5)30(21-46-4)40-35(42)45/h6,8-11,19-20,22,24,33H,3,7,12-18,21H2,1-2,4-5H3,(H,38,44)(H,39,43)(H,40,45)/t33-/m0/s1
• InChIKey: LJWNDERYTZAWKE-XIFFEERXSA-N
• XLogP: 6.06
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide (CID 142106873) is (4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

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

The canonical SMILES for (4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide is C=C(OC)C1=C(COC)NC(=O)N(C(=O)NCCCN2CCC(c3cccc(NC(=O)CC(C)C)c3)CC2)[C@H]1c1ccc(F)c(F)c1.

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

The InChIKey is LJWNDERYTZAWKE-XIFFEERXSA-N. The full InChI is InChI=1S/C35H45F2N5O5/c1-22(2)18-31(43)39-27-9-6-8-25(19-27)24-12-16-41(17-13-24)15-7-14-38-34(44)42-33(26-10-11-28(36)29(37)20-26)32(23(3)47-5)30(21-46-4)40-35(42)45/h6,8-11,19-20,22,24,33H,3,7,12-18,21H2,1-2,4-5H3,(H,38,44)(H,39,43)(H,40,45)/t33-/m0/s1.

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

(4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 653.77 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3,4-difluorophenyl)-5-(1-methoxyethenyl)-6-(methoxymethyl)-N-[3-[4-[3-(3-methylbutanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 142106873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).