N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide

C41H36Cl2F5N7O4 — CID 170756139

About N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide

N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide (PubChem CID 170756139) has the molecular formula C41H36Cl2F5N7O4 and a molecular weight of 856.68 g/mol. Its IUPAC name is N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide
• PubChem CID: 170756139
• Molecular Formula: C41H36Cl2F5N7O4
• Molecular Weight: 856.68 g/mol
• Exact Mass: 855.21
• IUPAC Name: N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide
• SMILES: CN(C=O)c1cccc(CCc2ccc(Cn3cc(C(=O)N4CC(c5nnc(C(F)(F)c6ccc(Cl)c(Cl)c6)o5)C5(C4)CN(C(=O)C4(C(F)(F)F)CC4)C5)cn3)cc2)c1
• InChI: InChI=1S/C41H36Cl2F5N7O4/c1-52(24-56)30-4-2-3-26(15-30)8-5-25-6-9-27(10-7-25)18-55-19-28(17-49-55)35(57)53-20-31(38(21-53)22-54(23-38)37(58)39(13-14-39)41(46,47)48)34-50-51-36(59-34)40(44,45)29-11-12-32(42)33(43)16-29/h2-4,6-7,9-12,15-17,19,24,31H,5,8,13-14,18,20-23H2,1H3
• InChIKey: HQZPWRUSDPFOSW-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 117.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.68
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide?

The IUPAC name of N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide (CID 170756139) is N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide.

What is the SMILES notation for N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide?

The canonical SMILES for N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide is CN(C=O)c1cccc(CCc2ccc(Cn3cc(C(=O)N4CC(c5nnc(C(F)(F)c6ccc(Cl)c(Cl)c6)o5)C5(C4)CN(C(=O)C4(C(F)(F)F)CC4)C5)cn3)cc2)c1.

What is the InChIKey of N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide?

The InChIKey is HQZPWRUSDPFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36Cl2F5N7O4/c1-52(24-56)30-4-2-3-26(15-30)8-5-25-6-9-27(10-7-25)18-55-19-28(17-49-55)35(57)53-20-31(38(21-53)22-54(23-38)37(58)39(13-14-39)41(46,47)48)34-50-51-36(59-34)40(44,45)29-11-12-32(42)33(43)16-29/h2-4,6-7,9-12,15-17,19,24,31H,5,8,13-14,18,20-23H2,1H3.

What are the key properties of N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide?

N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide has a molecular weight of 856.68 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[[4-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]phenyl]ethyl]phenyl]-N-methylformamide is sourced from PubChem (CID 170756139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).