1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone

C20H25F3N4O2 — CID 86905549

IUPAC1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
SMILESCCn1cc(CN2CCCN(C(=O)COc3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C20H25F3N4O2/c1-2-27-14-16(12-24-27)13-25-8-5-9-26(11-10-25)19(28)15-29-18-7-4-3-6-17(18)20(21,22)23/h3-4,6-7,12,14H,2,5,8-11,13,15H2,1H3
InChIKeyPQFKYBVVBVBUDY-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone

1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone (PubChem CID 86905549) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
PubChem CID86905549
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
SMILESCCn1cc(CN2CCCN(C(=O)COc3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C20H25F3N4O2/c1-2-27-14-16(12-24-27)13-25-8-5-9-26(11-10-25)19(28)15-29-18-7-4-3-6-17(18)20(21,22)23/h3-4,6-7,12,14H,2,5,8-11,13,15H2,1H3
InChIKeyPQFKYBVVBVBUDY-UHFFFAOYSA-N
XLogP3.04
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 95607032
1-(4-ethylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 56824387
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547579
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120989200
N-(2-ethylphenyl)-2-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]acetamide
CID 39015022
2-(2-ethoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045109
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone (CID 86905549) is 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone is CCn1cc(CN2CCCN(C(=O)COc3ccccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is PQFKYBVVBVBUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-2-27-14-16(12-24-27)13-25-8-5-9-26(11-10-25)19(28)15-29-18-7-4-3-6-17(18)20(21,22)23/h3-4,6-7,12,14H,2,5,8-11,13,15H2,1H3.
What are the key properties of 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone?
1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 410.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 86905549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).