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

C33H32F4N4O — CID 10053890

IUPAC2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)C32CCN(CC3CC3)CC2)c1
InChIInChI=1S/C33H32F4N4O/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)
InChIKeyQJNOOHOTRRMYLX-UHFFFAOYSA-N
MW576.64 g/mol
LogP6.58
Rot. Bonds6

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

2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 10053890) has the molecular formula C33H32F4N4O and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID10053890
Molecular FormulaC33H32F4N4O
Molecular Weight576.64 g/mol
Exact Mass576.25
IUPAC Name2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)C32CCN(CC3CC3)CC2)c1
InChIInChI=1S/C33H32F4N4O/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)
InChIKeyQJNOOHOTRRMYLX-UHFFFAOYSA-N
XLogP6.58
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 10053890) is 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)C32CCN(CC3CC3)CC2)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QJNOOHOTRRMYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N4O/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 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 576.64 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 10053890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).