methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate

C31H42F2N2O5 — CID 163212597

About methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate

methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate (PubChem CID 163212597) has the molecular formula C31H42F2N2O5 and a molecular weight of 560.68 g/mol. Its IUPAC name is methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate
• PubChem CID: 163212597
• Molecular Formula: C31H42F2N2O5
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.31
• IUPAC Name: methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate
• SMILES: CCOc1cc([C@@H](C)N(CCCCc2ccccc2)C(=O)N(C)C2(C(=O)OC)CC(F)(F)C2)cc(OCC)c1C
• InChI: InChI=1S/C31H42F2N2O5/c1-7-39-26-18-25(19-27(22(26)3)40-8-2)23(4)35(17-13-12-16-24-14-10-9-11-15-24)29(37)34(5)30(28(36)38-6)20-31(32,33)21-30/h9-11,14-15,18-19,23H,7-8,12-13,16-17,20-21H2,1-6H3/t23-/m1/s1
• InChIKey: OEQPCZYLVSHSFC-HSZRJFAPSA-N
• XLogP: 6.57
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
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 methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate?

The IUPAC name of methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate (CID 163212597) is methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate.

What is the SMILES notation for methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate?

The canonical SMILES for methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate is CCOc1cc([C@@H](C)N(CCCCc2ccccc2)C(=O)N(C)C2(C(=O)OC)CC(F)(F)C2)cc(OCC)c1C.

What is the InChIKey of methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate?

The InChIKey is OEQPCZYLVSHSFC-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H42F2N2O5/c1-7-39-26-18-25(19-27(22(26)3)40-8-2)23(4)35(17-13-12-16-24-14-10-9-11-15-24)29(37)34(5)30(28(36)38-6)20-31(32,33)21-30/h9-11,14-15,18-19,23H,7-8,12-13,16-17,20-21H2,1-6H3/t23-/m1/s1.

What are the key properties of methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate?

methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 163212597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).