(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C31H34F2N2O3 — CID 57401308

About (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57401308) has the molecular formula C31H34F2N2O3 and a molecular weight of 520.62 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• PubChem CID: 57401308
• Molecular Formula: C31H34F2N2O3
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.25
• IUPAC Name: (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cccc2cccc(CN(C(=O)[C@H]3CNCC[C@@]34OCc3cc(F)c(F)cc34)C3CC3)c12
• InChI: InChI=1S/C31H34F2N2O3/c1-37-14-4-9-21-6-2-5-20-7-3-8-22(29(20)21)18-35(24-10-11-24)30(36)26-17-34-13-12-31(26)25-16-28(33)27(32)15-23(25)19-38-31/h2-3,5-8,15-16,24,26,34H,4,9-14,17-19H2,1H3/t26-,31+/m1/s1
• InChIKey: HPNCTFIRUULSCT-NEEKEDPPSA-N
• XLogP: 5.22
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The IUPAC name of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57401308) is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]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-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The canonical SMILES for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cccc2cccc(CN(C(=O)[C@H]3CNCC[C@@]34OCc3cc(F)c(F)cc34)C3CC3)c12.

What is the InChIKey of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The InChIKey is HPNCTFIRUULSCT-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H34F2N2O3/c1-37-14-4-9-21-6-2-5-20-7-3-8-22(29(20)21)18-35(24-10-11-24)30(36)26-17-34-13-12-31(26)25-16-28(33)27(32)15-23(25)19-38-31/h2-3,5-8,15-16,24,26,34H,4,9-14,17-19H2,1H3/t26-,31+/m1/s1.

What are the key properties of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-[[8-(3-methoxypropyl)naphthalen-1-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57401308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).