cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H33F5N2O — CID 69207275

IUPACcyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CCCC1)N1CCc2c(ccc(F)c2F)C1CCN1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H33F5N2O/c30-25-9-8-23-24(27(25)31)12-17-36(28(37)20-4-1-2-5-20)26(23)13-16-35-14-10-19(11-15-35)21-6-3-7-22(18-21)29(32,33)34/h3,6-9,18-20,26H,1-2,4-5,10-17H2
InChIKeyBAKMOGTVOLSVBR-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.87
Rot. Bonds5

About cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 69207275) has the molecular formula C29H33F5N2O and a molecular weight of 520.59 g/mol. Its IUPAC name is cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID69207275
Molecular FormulaC29H33F5N2O
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Namecyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CCCC1)N1CCc2c(ccc(F)c2F)C1CCN1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H33F5N2O/c30-25-9-8-23-24(27(25)31)12-17-36(28(37)20-4-1-2-5-20)26(23)13-16-35-14-10-19(11-15-35)21-6-3-7-22(18-21)29(32,33)34/h3,6-9,18-20,26H,1-2,4-5,10-17H2
InChIKeyBAKMOGTVOLSVBR-UHFFFAOYSA-N
XLogP6.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 69207275) is cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(C1CCCC1)N1CCc2c(ccc(F)c2F)C1CCN1CCC(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is BAKMOGTVOLSVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5N2O/c30-25-9-8-23-24(27(25)31)12-17-36(28(37)20-4-1-2-5-20)26(23)13-16-35-14-10-19(11-15-35)21-6-3-7-22(18-21)29(32,33)34/h3,6-9,18-20,26H,1-2,4-5,10-17H2.
What are the key properties of cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 520.59 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 69207275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).