methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C33H41F2N3O4 — CID 10627094

About methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10627094) has the molecular formula C33H41F2N3O4 and a molecular weight of 581.70 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10627094
• Molecular Formula: C33H41F2N3O4
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.31
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C33H41F2N3O4/c1-22(21-37-18-15-33(16-19-37,32(40)42-5)26-11-7-6-8-12-26)10-9-17-38-24(3)36-23(2)29(31(39)41-4)30(38)25-13-14-27(34)28(35)20-25/h6-8,11-14,20,22,30H,9-10,15-19,21H2,1-5H3/t22-,30?/m0/s1
• InChIKey: KTSCUAMGSPLOJT-VUUJKMBOSA-N
• XLogP: 5.81
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10627094) is methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The InChIKey is KTSCUAMGSPLOJT-VUUJKMBOSA-N. The full InChI is InChI=1S/C33H41F2N3O4/c1-22(21-37-18-15-33(16-19-37,32(40)42-5)26-11-7-6-8-12-26)10-9-17-38-24(3)36-23(2)29(31(39)41-4)30(38)25-13-14-27(34)28(35)20-25/h6-8,11-14,20,22,30H,9-10,15-19,21H2,1-5H3/t22-,30?/m0/s1.

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 581.70 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[(4S)-5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)-4-methylpentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10627094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).