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

C34H46ClF2N3O3 — CID 57396098

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

(3R,3'S)-N-[[2-chloro-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57396098) has the molecular formula C34H46ClF2N3O3 and a molecular weight of 618.21 g/mol. Its IUPAC name is (3R,3'S)-N-[[2-chloro-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)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-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• PubChem CID: 57396098
• Molecular Formula: C34H46ClF2N3O3
• Molecular Weight: 618.21 g/mol
• Exact Mass: 617.32
• IUPAC Name: (3R,3'S)-N-[[2-chloro-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• SMILES: CCN(CC)CCCc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1Cl
• InChI: InChI=1S/C34H46ClF2N3O3/c1-4-39(5-2)14-6-9-24-16-23(8-7-15-42-3)17-25(32(24)35)21-40(27-10-11-27)33(41)29-20-38-13-12-34(29)28-19-31(37)30(36)18-26(28)22-43-34/h16-19,27,29,38H,4-15,20-22H2,1-3H3/t29-,34+/m1/s1
• InChIKey: YHNTXMADPCPYPH-SJHOIFEDSA-N
• XLogP: 6.00
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.21
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)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-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57396098) is (3R,3'S)-N-[[2-chloro-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)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-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)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-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is CCN(CC)CCCc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1Cl.

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

The InChIKey is YHNTXMADPCPYPH-SJHOIFEDSA-N. The full InChI is InChI=1S/C34H46ClF2N3O3/c1-4-39(5-2)14-6-9-24-16-23(8-7-15-42-3)17-25(32(24)35)21-40(27-10-11-27)33(41)29-20-38-13-12-34(29)28-19-31(37)30(36)18-26(28)22-43-34/h16-19,27,29,38H,4-15,20-22H2,1-3H3/t29-,34+/m1/s1.

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

(3R,3'S)-N-[[2-chloro-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 618.21 g/mol, XLogP of 6.00, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S)-N-[[2-chloro-3-[3-(diethylamino)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57396098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).