2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

C22H21F3N4O2 — CID 58431656

IUPAC2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESO=C(Cc1ccc(N2CCCNCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)20-19(28-21(31-20)16-5-2-1-3-6-16)17(30)13-15-7-8-18(27-14-15)29-11-4-9-26-10-12-29/h1-3,5-8,14,26H,4,9-13H2
InChIKeyAERIXXNAQIZUIG-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.98
Rot. Bonds5

About 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 58431656) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
PubChem CID58431656
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESO=C(Cc1ccc(N2CCCNCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)20-19(28-21(31-20)16-5-2-1-3-6-16)17(30)13-15-7-8-18(27-14-15)29-11-4-9-26-10-12-29/h1-3,5-8,14,26H,4,9-13H2
InChIKeyAERIXXNAQIZUIG-UHFFFAOYSA-N
XLogP3.98
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 58431656) is 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is O=C(Cc1ccc(N2CCCNCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is AERIXXNAQIZUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)20-19(28-21(31-20)16-5-2-1-3-6-16)17(30)13-15-7-8-18(27-14-15)29-11-4-9-26-10-12-29/h1-3,5-8,14,26H,4,9-13H2.
What are the key properties of 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 430.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 58431656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).