1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone

C18H26F3N5O2 — CID 55441115

IUPAC1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1)N1CCCCCC1
InChIInChI=1S/C18H26F3N5O2/c19-18(20,21)15-5-8-26(22-15)14-17(28)25-11-9-23(10-12-25)13-16(27)24-6-3-1-2-4-7-24/h5,8H,1-4,6-7,9-14H2
InChIKeySMFVRYHSDQAQAS-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.45
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone (PubChem CID 55441115) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone
PubChem CID55441115
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Name1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1)N1CCCCCC1
InChIInChI=1S/C18H26F3N5O2/c19-18(20,21)15-5-8-26(22-15)14-17(28)25-11-9-23(10-12-25)13-16(27)24-6-3-1-2-4-7-24/h5,8H,1-4,6-7,9-14H2
InChIKeySMFVRYHSDQAQAS-UHFFFAOYSA-N
XLogP1.45
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-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

Ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate
CID 3608528
US10030012, Example 69
CID 78318314
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133128059
1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 94095763
1-Pyrrolidin-1-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 39891875
N,N-dimethyl-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]acetamide
CID 39948535
1-(2,6-Dimethylmorpholin-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 45793812
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 45824035
n-(2-Cyanoethyl)-N-methyl-2-(3-(trifluoromethyl)-1h-pyrazol-1-yl)acetamide
CID 53527215
N-methyl-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxamide
CID 71899330
2-[4-[(1-Propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71930857
N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72925851

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone (CID 55441115) is 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone?
The InChIKey is SMFVRYHSDQAQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c19-18(20,21)15-5-8-26(22-15)14-17(28)25-11-9-23(10-12-25)13-16(27)24-6-3-1-2-4-7-24/h5,8H,1-4,6-7,9-14H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone has a molecular weight of 401.43 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55441115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).