N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide

C32H32ClF3N4O — CID 10371022

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide (PubChem CID 10371022) has the molecular formula C32H32ClF3N4O and a molecular weight of 581.08 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide
• PubChem CID: 10371022
• Molecular Formula: C32H32ClF3N4O
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.22
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide
• SMILES: CC(C)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H32ClF3N4O/c1-21(2)39-14-11-31(12-15-39)27-8-6-24(23-5-3-4-22(16-23)19-37)17-25(27)10-13-40(31)20-30(41)38-26-7-9-29(33)28(18-26)32(34,35)36/h3-9,16-18,21H,10-15,20H2,1-2H3,(H,38,41)
• InChIKey: SKCCZCSDOVMTRT-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide (CID 10371022) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide is CC(C)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide?

The InChIKey is SKCCZCSDOVMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N4O/c1-21(2)39-14-11-31(12-15-39)27-8-6-24(23-5-3-4-22(16-23)19-37)17-25(27)10-13-40(31)20-30(41)38-26-7-9-29(33)28(18-26)32(34,35)36/h3-9,16-18,21H,10-15,20H2,1-2H3,(H,38,41).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide has a molecular weight of 581.08 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-propan-2-ylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide is sourced from PubChem (CID 10371022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).