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

C33H32ClF3N4O — CID 10483604

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide (PubChem CID 10483604) has the molecular formula C33H32ClF3N4O and a molecular weight of 593.09 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide
• PubChem CID: 10483604
• Molecular Formula: C33H32ClF3N4O
• Molecular Weight: 593.09 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide
• SMILES: N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C32CCN(CC3CC3)CC2)c1
• InChI: InChI=1S/C33H32ClF3N4O/c34-30-9-7-27(18-29(30)33(35,36)37)39-31(42)21-41-13-10-26-17-25(24-3-1-2-23(16-24)19-38)6-8-28(26)32(41)11-14-40(15-12-32)20-22-4-5-22/h1-3,6-9,16-18,22H,4-5,10-15,20-21H2,(H,39,42)
• InChIKey: UVYVBHRVDZYTBQ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.09
LogP ≤ 5	7.10
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'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide (CID 10483604) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[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'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide is N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C32CCN(CC3CC3)CC2)c1.

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

The InChIKey is UVYVBHRVDZYTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N4O/c34-30-9-7-27(18-29(30)33(35,36)37)39-31(42)21-41-13-10-26-17-25(24-3-1-2-23(16-24)19-38)6-8-28(26)32(41)11-14-40(15-12-32)20-22-4-5-22/h1-3,6-9,16-18,22H,4-5,10-15,20-21H2,(H,39,42).

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide has a molecular weight of 593.09 g/mol, XLogP of 7.10, 6 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'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]acetamide is sourced from PubChem (CID 10483604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).