(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C30H38F2N2O5 — CID 57390808

About (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57390808) has the molecular formula C30H38F2N2O5 and a molecular weight of 544.64 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• PubChem CID: 57390808
• Molecular Formula: C30H38F2N2O5
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.27
• IUPAC Name: (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C30H38F2N2O5/c1-36-9-3-4-20-12-21(14-24(13-20)38-11-10-37-2)18-34(23-5-6-23)29(35)26-17-33-8-7-30(26)25-16-28(32)27(31)15-22(25)19-39-30/h12-16,23,26,33H,3-11,17-19H2,1-2H3/t26-,30+/m1/s1
• InChIKey: MWXLYTROOQGXBN-VIZCGCQYSA-N
• XLogP: 4.10
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
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 (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The IUPAC name of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57390808) is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

What is the SMILES notation for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The canonical SMILES for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cc(OCCOC)c1.

What is the InChIKey of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The InChIKey is MWXLYTROOQGXBN-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H38F2N2O5/c1-36-9-3-4-20-12-21(14-24(13-20)38-11-10-37-2)18-34(23-5-6-23)29(35)26-17-33-8-7-30(26)25-16-28(32)27(31)15-22(25)19-39-30/h12-16,23,26,33H,3-11,17-19H2,1-2H3/t26-,30+/m1/s1.

What are the key properties of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57390808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).