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

C19H19ClF3N3O2 — CID 51133306

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H19ClF3N3O2/c20-15-11-14(19(21,22)23)12-24-18(15)26-7-3-6-25(8-9-26)17(28)10-13-4-1-2-5-16(13)27/h1-2,4-5,11-12,27H,3,6-10H2
InChIKeyWVLNYTUUWFUCNM-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.74
Rot. Bonds3

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

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone (PubChem CID 51133306) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone
PubChem CID51133306
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H19ClF3N3O2/c20-15-11-14(19(21,22)23)12-24-18(15)26-7-3-6-25(8-9-26)17(28)10-13-4-1-2-5-16(13)27/h1-2,4-5,11-12,27H,3,6-10H2
InChIKeyWVLNYTUUWFUCNM-UHFFFAOYSA-N
XLogP3.74
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone (CID 51133306) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone is O=C(Cc1ccccc1O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone?
The InChIKey is WVLNYTUUWFUCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c20-15-11-14(19(21,22)23)12-24-18(15)26-7-3-6-25(8-9-26)17(28)10-13-4-1-2-5-16(13)27/h1-2,4-5,11-12,27H,3,6-10H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone has a molecular weight of 413.83 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 51133306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).