N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide

C38H41F2N3O5 — CID 71586297

About N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide

N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide (PubChem CID 71586297) has the molecular formula C38H41F2N3O5 and a molecular weight of 657.76 g/mol. Its IUPAC name is N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 71586297
• Molecular Formula: C38H41F2N3O5
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.30
• IUPAC Name: N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide
• SMILES: COCCCOc1cccc(COc2ccc(CN(C(=O)C3CNCCC3NC(=O)c3ccc(F)c(F)c3)C3CC3)c3ccccc23)c1
• InChI: InChI=1S/C38H41F2N3O5/c1-46-18-5-19-47-29-7-4-6-25(20-29)24-48-36-15-11-27(30-8-2-3-9-31(30)36)23-43(28-12-13-28)38(45)32-22-41-17-16-35(32)42-37(44)26-10-14-33(39)34(40)21-26/h2-4,6-11,14-15,20-21,28,32,35,41H,5,12-13,16-19,22-24H2,1H3,(H,42,44)
• InChIKey: NLIXGUVVCLZEEE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide (CID 71586297) is N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide is COCCCOc1cccc(COc2ccc(CN(C(=O)C3CNCCC3NC(=O)c3ccc(F)c(F)c3)C3CC3)c3ccccc23)c1.

What is the InChIKey of N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide?

The InChIKey is NLIXGUVVCLZEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N3O5/c1-46-18-5-19-47-29-7-4-6-25(20-29)24-48-36-15-11-27(30-8-2-3-9-31(30)36)23-43(28-12-13-28)38(45)32-22-41-17-16-35(32)42-37(44)26-10-14-33(39)34(40)21-26/h2-4,6-11,14-15,20-21,28,32,35,41H,5,12-13,16-19,22-24H2,1H3,(H,42,44).

What are the key properties of N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide?

N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide has a molecular weight of 657.76 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 71586297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).