3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one

C21H21F3N4O — CID 167532373

IUPAC3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one
SMILESCC(C)CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C21H21F3N4O/c1-13(2)10-19(29)16-7-6-15(18(12-16)20-25-27-28(3)26-20)11-14-4-8-17(9-5-14)21(22,23)24/h4-9,12-13H,10-11H2,1-3H3
InChIKeyADLSWUSEBNIJAU-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.72
Rot. Bonds6

About 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one

3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one (PubChem CID 167532373) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one
PubChem CID167532373
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one
SMILESCC(C)CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C21H21F3N4O/c1-13(2)10-19(29)16-7-6-15(18(12-16)20-25-27-28(3)26-20)11-14-4-8-17(9-5-14)21(22,23)24/h4-9,12-13H,10-11H2,1-3H3
InChIKeyADLSWUSEBNIJAU-UHFFFAOYSA-N
XLogP4.72
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one
CID 167631987
5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
CID 167681317
tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate
CID 167614209
3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
CID 167532423
N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 167531582
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167638737
4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167622702
[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid
CID 158989582
3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138682279
1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]butan-2-ol
CID 158381907
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
3-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 174701128

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one (CID 167532373) is 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one is CC(C)CC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1.
What is the InChIKey of 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one?
The InChIKey is ADLSWUSEBNIJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-13(2)10-19(29)16-7-6-15(18(12-16)20-25-27-28(3)26-20)11-14-4-8-17(9-5-14)21(22,23)24/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one?
3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one has a molecular weight of 402.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 167532373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).