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

C₂₇H₃₀F₆N₂O₂ — CID 122181145

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (PubChem CID 122181145) has the molecular formula C₂₇H₃₀F₆N₂O₂ and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
• PubChem CID: 122181145
• Molecular Formula: C₂₇H₃₀F₆N₂O₂
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
• SMILES: CC1Cc2ccccc2C2(CCN(CCCC(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
• InChI: InChI=1S/C27H30F6N2O2/c1-18-13-20-5-2-3-6-23(20)25(37-18)8-11-35(12-9-25)10-4-7-24(36)34-17-19-14-21(26(28,29)30)16-22(15-19)27(31,32)33/h2-3,5-6,14-16,18H,4,7-13,17H2,1H3,(H,34,36)
• InChIKey: NARPDGATCGVANV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	6.07
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]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide (CID 122181145) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide?

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

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

The InChIKey is NARPDGATCGVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-18-13-20-5-2-3-6-23(20)25(37-18)8-11-35(12-9-25)10-4-7-24(36)34-17-19-14-21(26(28,29)30)16-22(15-19)27(31,32)33/h2-3,5-6,14-16,18H,4,7-13,17H2,1H3,(H,34,36).

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide has a molecular weight of 528.54 g/mol, XLogP of 6.07, 6 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]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide is sourced from PubChem (CID 122181145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122181145 — identifiers, structure, computed properties (public domain)

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