N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

C33H33F7N2O2 — CID 122181151

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (PubChem CID 122181151) has the molecular formula C33H33F7N2O2 and a molecular weight of 622.63 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
• PubChem CID: 122181151
• Molecular Formula: C33H33F7N2O2
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.24
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
• SMILES: CC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
• InChI: InChI=1S/C33H33F7N2O2/c1-21-16-24-4-2-3-5-29(24)31(44-21)11-14-42(15-12-31)13-10-28(23-6-8-27(34)9-7-23)30(43)41-20-22-17-25(32(35,36)37)19-26(18-22)33(38,39)40/h2-9,17-19,21,28H,10-16,20H2,1H3,(H,41,43)
• InChIKey: WMUZVSBPEOTIEE-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (CID 122181151) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is CC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

The InChIKey is WMUZVSBPEOTIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F7N2O2/c1-21-16-24-4-2-3-5-29(24)31(44-21)11-14-42(15-12-31)13-10-28(23-6-8-27(34)9-7-23)30(43)41-20-22-17-25(32(35,36)37)19-26(18-22)33(38,39)40/h2-9,17-19,21,28H,10-16,20H2,1H3,(H,41,43).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide has a molecular weight of 622.63 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is sourced from PubChem (CID 122181151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).