1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one

C22H24F2N4O — CID 167631987

IUPAC1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(Cc2ccc(C(C)(F)F)cc2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C22H24F2N4O/c1-14(2)11-20(29)17-8-7-16(19(13-17)21-25-27-28(4)26-21)12-15-5-9-18(10-6-15)22(3,23)24/h5-10,13-14H,11-12H2,1-4H3
InChIKeyVWUKUVLYMWEFKQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.81
Rot. Bonds7

About 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one

1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one (PubChem CID 167631987) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one
PubChem CID167631987
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(Cc2ccc(C(C)(F)F)cc2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C22H24F2N4O/c1-14(2)11-20(29)17-8-7-16(19(13-17)21-25-27-28(4)26-21)12-15-5-9-18(10-6-15)22(3,23)24/h5-10,13-14H,11-12H2,1-4H3
InChIKeyVWUKUVLYMWEFKQ-UHFFFAOYSA-N
XLogP4.81
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one 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 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one (CID 167631987) is 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1ccc(Cc2ccc(C(C)(F)F)cc2)c(-c2nnn(C)n2)c1.
What is the InChIKey of 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is VWUKUVLYMWEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-14(2)11-20(29)17-8-7-16(19(13-17)21-25-27-28(4)26-21)12-15-5-9-18(10-6-15)22(3,23)24/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one?
1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 398.46 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 167631987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).