3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide

C13H13F4N5O — CID 84600416

IUPAC3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide
SMILESCC(C)n1nnnc1-c1ccc(NC(=O)CC(F)(F)F)cc1F
InChIInChI=1S/C13H13F4N5O/c1-7(2)22-12(19-20-21-22)9-4-3-8(5-10(9)14)18-11(23)6-13(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,23)
InChIKeyLQRDUYVSXCSVKT-UHFFFAOYSA-N
MW331.27 g/mol
LogP2.95
Rot. Bonds4

About 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide

3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide (PubChem CID 84600416) has the molecular formula C13H13F4N5O and a molecular weight of 331.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide
PubChem CID84600416
Molecular FormulaC13H13F4N5O
Molecular Weight331.27 g/mol
Exact Mass331.11
IUPAC Name3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide
SMILESCC(C)n1nnnc1-c1ccc(NC(=O)CC(F)(F)F)cc1F
InChIInChI=1S/C13H13F4N5O/c1-7(2)22-12(19-20-21-22)9-4-3-8(5-10(9)14)18-11(23)6-13(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,23)
InChIKeyLQRDUYVSXCSVKT-UHFFFAOYSA-N
XLogP2.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide 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 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide (CID 84600416) is 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide is CC(C)n1nnnc1-c1ccc(NC(=O)CC(F)(F)F)cc1F.
What is the InChIKey of 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide?
The InChIKey is LQRDUYVSXCSVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N5O/c1-7(2)22-12(19-20-21-22)9-4-3-8(5-10(9)14)18-11(23)6-13(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,23).
What are the key properties of 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide?
3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide has a molecular weight of 331.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 84600416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).