1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone

C14H14F3N5O — CID 124853377

IUPAC1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone
SMILESC[C@]1(C(F)(F)F)c2ccccc2CCN1C(=O)Cn1cnnn1
InChIInChI=1S/C14H14F3N5O/c1-13(14(15,16)17)11-5-3-2-4-10(11)6-7-22(13)12(23)8-21-9-18-19-20-21/h2-5,9H,6-8H2,1H3/t13-/m1/s1
InChIKeyVUDDZHNVJQQVBC-CYBMUJFWSA-N
MW325.29 g/mol
LogP1.54
Rot. Bonds2

About 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone

1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 124853377) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID124853377
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone
SMILESC[C@]1(C(F)(F)F)c2ccccc2CCN1C(=O)Cn1cnnn1
InChIInChI=1S/C14H14F3N5O/c1-13(14(15,16)17)11-5-3-2-4-10(11)6-7-22(13)12(23)8-21-9-18-19-20-21/h2-5,9H,6-8H2,1H3/t13-/m1/s1
InChIKeyVUDDZHNVJQQVBC-CYBMUJFWSA-N
XLogP1.54
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone
CID 124737196
2-methyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxylic acid
CID 113430628
1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 138058376
4-phenyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119164517
1-[2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 146137952
1-(2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-4-(tetrazol-1-yl)butan-1-one
CID 56894938
spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 74243754
1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 100618686
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 78905080
1-(4-acetylspiro[1,3-dihydroquinoxaline-2,4'-piperidine]-1'-yl)-2-(tetrazol-1-yl)ethanone
CID 95794105
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78905090
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone
CID 64851786

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone (CID 124853377) is 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone is C[C@]1(C(F)(F)F)c2ccccc2CCN1C(=O)Cn1cnnn1.
What is the InChIKey of 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is VUDDZHNVJQQVBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14F3N5O/c1-13(14(15,16)17)11-5-3-2-4-10(11)6-7-22(13)12(23)8-21-9-18-19-20-21/h2-5,9H,6-8H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone?
1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 325.29 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 124853377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).