1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

C19H16F3N5O — CID 7419858

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16F3N5O/c20-19(21,22)16-7-3-6-14(10-16)18-23-25-27(24-18)12-17(28)26-9-8-13-4-1-2-5-15(13)11-26/h1-7,10H,8-9,11-12H2
InChIKeyVBPCKYQKSQULDM-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.94
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (PubChem CID 7419858) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
PubChem CID7419858
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16F3N5O/c20-19(21,22)16-7-3-6-14(10-16)18-23-25-27(24-18)12-17(28)26-9-8-13-4-1-2-5-15(13)11-26/h1-7,10H,8-9,11-12H2
InChIKeyVBPCKYQKSQULDM-UHFFFAOYSA-N
XLogP2.94
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (CID 7419858) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is VBPCKYQKSQULDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c20-19(21,22)16-7-3-6-14(10-16)18-23-25-27(24-18)12-17(28)26-9-8-13-4-1-2-5-15(13)11-26/h1-7,10H,8-9,11-12H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 387.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 7419858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).