N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide

C29H29F3N4O3 — CID 87617671

About N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide

N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide (PubChem CID 87617671) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide
• PubChem CID: 87617671
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide
• SMILES: CC(=O)Nc1cc2c(cn1)C1(CCN(Cc3ccc(/C(=N/OCCF)c4ccc(F)c(F)c4)cc3)CC1)OC2
• InChI: InChI=1S/C29H29F3N4O3/c1-19(37)34-27-15-23-18-38-29(24(23)16-33-27)8-11-36(12-9-29)17-20-2-4-21(5-3-20)28(35-39-13-10-30)22-6-7-25(31)26(32)14-22/h2-7,14-16H,8-13,17-18H2,1H3,(H,33,34,37)/b35-28-
• InChIKey: FGWREOUWYQZGMZ-NUDFZHEQSA-N
• XLogP: 5.08
• TPSA: 76.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide?

The IUPAC name of N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide (CID 87617671) is N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide.

What is the SMILES notation for N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide?

The canonical SMILES for N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide is CC(=O)Nc1cc2c(cn1)C1(CCN(Cc3ccc(/C(=N/OCCF)c4ccc(F)c(F)c4)cc3)CC1)OC2.

What is the InChIKey of N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide?

The InChIKey is FGWREOUWYQZGMZ-NUDFZHEQSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-19(37)34-27-15-23-18-38-29(24(23)16-33-27)8-11-36(12-9-29)17-20-2-4-21(5-3-20)28(35-39-13-10-30)22-6-7-25(31)26(32)14-22/h2-7,14-16H,8-13,17-18H2,1H3,(H,33,34,37)/b35-28-.

What are the key properties of N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide?

N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide has a molecular weight of 538.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-[[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-yl]acetamide is sourced from PubChem (CID 87617671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).