(3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C34H44ClF2N3O4 — CID 56837192

About (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 56837192) has the molecular formula C34H44ClF2N3O4 and a molecular weight of 632.19 g/mol. Its IUPAC name is (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• PubChem CID: 56837192
• Molecular Formula: C34H44ClF2N3O4
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.30
• IUPAC Name: (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cc(CCCN2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
• InChI: InChI=1S/C34H44ClF2N3O4/c1-42-13-3-4-23-16-24(5-2-10-39-11-14-43-15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-44-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1
• InChIKey: PIBCEYLKROLZIT-SJHOIFEDSA-N
• XLogP: 4.99
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	4.99
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-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The IUPAC name of (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 56837192) is (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

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

The canonical SMILES for (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CCCN2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1.

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

The InChIKey is PIBCEYLKROLZIT-SJHOIFEDSA-N. The full InChI is InChI=1S/C34H44ClF2N3O4/c1-42-13-3-4-23-16-24(5-2-10-39-11-14-43-15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-44-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1.

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

(3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 632.19 g/mol, XLogP of 4.99, 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-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 56837192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).