2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

C27H29F3N2O2S — CID 19358303

IUPAC2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccc2ccccc12)N1CCCCC1CCN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H29F3N2O2S/c28-27(29,30)23-12-11-20-13-16-31(19-22(20)18-23)17-14-24-8-3-4-15-32(24)35(33,34)26-10-5-7-21-6-1-2-9-25(21)26/h1-2,5-7,9-12,18,24H,3-4,8,13-17,19H2
InChIKeyVQXNCJWRJAJKON-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.85
Rot. Bonds5

About 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 19358303) has the molecular formula C27H29F3N2O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID19358303
Molecular FormulaC27H29F3N2O2S
Molecular Weight502.60 g/mol
Exact Mass502.19
IUPAC Name2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccc2ccccc12)N1CCCCC1CCN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H29F3N2O2S/c28-27(29,30)23-12-11-20-13-16-31(19-22(20)18-23)17-14-24-8-3-4-15-32(24)35(33,34)26-10-5-7-21-6-1-2-9-25(21)26/h1-2,5-7,9-12,18,24H,3-4,8,13-17,19H2
InChIKeyVQXNCJWRJAJKON-UHFFFAOYSA-N
XLogP5.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 19358303) is 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1cccc2ccccc12)N1CCCCC1CCN1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is VQXNCJWRJAJKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2S/c28-27(29,30)23-12-11-20-13-16-31(19-22(20)18-23)17-14-24-8-3-4-15-32(24)35(33,34)26-10-5-7-21-6-1-2-9-25(21)26/h1-2,5-7,9-12,18,24H,3-4,8,13-17,19H2.
What are the key properties of 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 502.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 19358303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).