N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide

C31H28Cl2F6N2O2 — CID 44536885

About N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 44536885) has the molecular formula C31H28Cl2F6N2O2 and a molecular weight of 645.47 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 44536885
• Molecular Formula: C31H28Cl2F6N2O2
• Molecular Weight: 645.47 g/mol
• Exact Mass: 644.14
• IUPAC Name: N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: O=C(NC(CCCN1CCC2(CC1)OCc1ccccc12)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H28Cl2F6N2O2/c32-25-8-7-19(16-26(25)33)27(40-28(42)21-14-22(30(34,35)36)17-23(15-21)31(37,38)39)6-3-11-41-12-9-29(10-13-41)24-5-2-1-4-20(24)18-43-29/h1-2,4-5,7-8,14-17,27H,3,6,9-13,18H2,(H,40,42)
• InChIKey: JJZOMLNPXSJJBP-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.47
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide (CID 44536885) is N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NC(CCCN1CCC2(CC1)OCc1ccccc12)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is JJZOMLNPXSJJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2F6N2O2/c32-25-8-7-19(16-26(25)33)27(40-28(42)21-14-22(30(34,35)36)17-23(15-21)31(37,38)39)6-3-11-41-12-9-29(10-13-41)24-5-2-1-4-20(24)18-43-29/h1-2,4-5,7-8,14-17,27H,3,6,9-13,18H2,(H,40,42).

What are the key properties of N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide?

N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 645.47 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 44536885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).