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

C20H21BrF3N3O2 — CID 159731171

IUPAC2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cc(Br)ccc1CO)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21BrF3N3O2/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
InChIKeyNBGDYMAUYFYGHM-UHFFFAOYSA-N
MW472.31 g/mol
LogP3.64
Rot. Bonds4

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

2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 159731171) has the molecular formula C20H21BrF3N3O2 and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID159731171
Molecular FormulaC20H21BrF3N3O2
Molecular Weight472.31 g/mol
Exact Mass471.08
IUPAC Name2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cc(Br)ccc1CO)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21BrF3N3O2/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
InChIKeyNBGDYMAUYFYGHM-UHFFFAOYSA-N
XLogP3.64
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 159731171) is 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is O=C(Cc1cc(Br)ccc1CO)N1CCCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is NBGDYMAUYFYGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF3N3O2/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-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 472.31 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 159731171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).