[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C21H18ClF3N4O2 — CID 24667496

IUPAC[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H18ClF3N4O2/c22-16-5-2-14(3-6-16)18-12-17(27-31-18)20(30)29-9-1-8-28(10-11-29)19-7-4-15(13-26-19)21(23,24)25/h2-7,12-13H,1,8-11H2
InChIKeyZFMPDXIRFRITPH-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.76
Rot. Bonds3

About [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 24667496) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID24667496
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H18ClF3N4O2/c22-16-5-2-14(3-6-16)18-12-17(27-31-18)20(30)29-9-1-8-28(10-11-29)19-7-4-15(13-26-19)21(23,24)25/h2-7,12-13H,1,8-11H2
InChIKeyZFMPDXIRFRITPH-UHFFFAOYSA-N
XLogP4.76
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 24667496) is [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZFMPDXIRFRITPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c22-16-5-2-14(3-6-16)18-12-17(27-31-18)20(30)29-9-1-8-28(10-11-29)19-7-4-15(13-26-19)21(23,24)25/h2-7,12-13H,1,8-11H2.
What are the key properties of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 450.85 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24667496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).