4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide

C14H20F3N5O2 — CID 146091875

IUPAC4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC(c2cnn(C)c2)C(F)(F)F)CC1
InChIInChI=1S/C14H20F3N5O2/c1-10(23)21-4-3-5-22(7-6-21)13(24)19-12(14(15,16)17)11-8-18-20(2)9-11/h8-9,12H,3-7H2,1-2H3,(H,19,24)
InChIKeyWHEHPJIQDGDWBW-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.29
Rot. Bonds2

About 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 146091875) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID146091875
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC(c2cnn(C)c2)C(F)(F)F)CC1
InChIInChI=1S/C14H20F3N5O2/c1-10(23)21-4-3-5-22(7-6-21)13(24)19-12(14(15,16)17)11-8-18-20(2)9-11/h8-9,12H,3-7H2,1-2H3,(H,19,24)
InChIKeyWHEHPJIQDGDWBW-UHFFFAOYSA-N
XLogP1.29
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide 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 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide (CID 146091875) is 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NC(c2cnn(C)c2)C(F)(F)F)CC1.
What is the InChIKey of 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is WHEHPJIQDGDWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-10(23)21-4-3-5-22(7-6-21)13(24)19-12(14(15,16)17)11-8-18-20(2)9-11/h8-9,12H,3-7H2,1-2H3,(H,19,24).
What are the key properties of 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 347.34 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 146091875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).