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

C34H42ClF2N3O5 — CID 57394345

About (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-yl-3-oxopropyl)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-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57394345) has the molecular formula C34H42ClF2N3O5 and a molecular weight of 646.17 g/mol. Its IUPAC name is (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-yl-3-oxopropyl)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-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• PubChem CID: 57394345
• Molecular Formula: C34H42ClF2N3O5
• Molecular Weight: 646.17 g/mol
• Exact Mass: 645.28
• IUPAC Name: (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cc(CCC(=O)N2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
• InChI: InChI=1S/C34H42ClF2N3O5/c1-43-12-2-3-22-15-23(4-7-31(41)39-10-13-44-14-11-39)32(35)24(16-22)20-40(26-5-6-26)33(42)28-19-38-9-8-34(28)27-18-30(37)29(36)17-25(27)21-45-34/h15-18,26,28,38H,2-14,19-21H2,1H3/t28-,34+/m1/s1
• InChIKey: HVSAPLYLNVBLPG-MYVCOICNSA-N
• XLogP: 4.51
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.17
LogP ≤ 5	4.51
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-yl-3-oxopropyl)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-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57394345) is (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-yl-3-oxopropyl)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-yl-3-oxopropyl)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-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CCC(=O)N2CCOCC2)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-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The InChIKey is HVSAPLYLNVBLPG-MYVCOICNSA-N. The full InChI is InChI=1S/C34H42ClF2N3O5/c1-43-12-2-3-22-15-23(4-7-31(41)39-10-13-44-14-11-39)32(35)24(16-22)20-40(26-5-6-26)33(42)28-19-38-9-8-34(28)27-18-30(37)29(36)17-25(27)21-45-34/h15-18,26,28,38H,2-14,19-21H2,1H3/t28-,34+/m1/s1.

What are the key properties of (3R,3'S)-N-[[2-chloro-5-(3-methoxypropyl)-3-(3-morpholin-4-yl-3-oxopropyl)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-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 646.17 g/mol, XLogP of 4.51, 11 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-yl-3-oxopropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57394345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).