2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

C20H21ClF3N3O2 — CID 158616580

IUPAC2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)ccc1CO)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21ClF3N3O2/c21-16-5-4-14(13-28)15(11-16)12-18(29)26-7-2-8-27(10-9-26)19-17(20(22,23)24)3-1-6-25-19/h1,3-6,11,28H,2,7-10,12-13H2
InChIKeyWMYHZLXIYKQXRF-UHFFFAOYSA-N
MW427.85 g/mol
LogP3.53
Rot. Bonds4

About 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 158616580) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID158616580
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)ccc1CO)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21ClF3N3O2/c21-16-5-4-14(13-28)15(11-16)12-18(29)26-7-2-8-27(10-9-26)19-17(20(22,23)24)3-1-6-25-19/h1,3-6,11,28H,2,7-10,12-13H2
InChIKeyWMYHZLXIYKQXRF-UHFFFAOYSA-N
XLogP3.53
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

[4-[5-(Hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
[5-Chloro-2-(hydroxymethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 118053649
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone
CID 148531903
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[4-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 157554820
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 157748764
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 158616581
2-[5-Bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 159731171
1-[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 46680284
1-[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 51133306
[4-(4-Chlorophenyl)oxan-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 56055102
2-(2-Oxo-2-(4-(5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepan-1-yl)ethyl)benzoic acid
CID 60179734
2-(4-Chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 133873107

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 158616580) is 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is O=C(Cc1cc(Cl)ccc1CO)N1CCCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is WMYHZLXIYKQXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c21-16-5-4-14(13-28)15(11-16)12-18(29)26-7-2-8-27(10-9-26)19-17(20(22,23)24)3-1-6-25-19/h1,3-6,11,28H,2,7-10,12-13H2.
What are the key properties of 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 427.85 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 158616580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).