3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

C22H22F3N5O2 — CID 39997019

IUPAC3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1nnc(-c2ccccc2)o1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)17-7-8-18(26-15-17)29-11-4-12-30(14-13-29)20(31)10-9-19-27-28-21(32-19)16-5-2-1-3-6-16/h1-3,5-8,15H,4,9-14H2
InChIKeySZJKPFRPVJAVNR-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.82
Rot. Bonds5

About 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 39997019) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID39997019
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1nnc(-c2ccccc2)o1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)17-7-8-18(26-15-17)29-11-4-12-30(14-13-29)20(31)10-9-19-27-28-21(32-19)16-5-2-1-3-6-16/h1-3,5-8,15H,4,9-14H2
InChIKeySZJKPFRPVJAVNR-UHFFFAOYSA-N
XLogP3.82
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (CID 39997019) is 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1nnc(-c2ccccc2)o1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is SZJKPFRPVJAVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)17-7-8-18(26-15-17)29-11-4-12-30(14-13-29)20(31)10-9-19-27-28-21(32-19)16-5-2-1-3-6-16/h1-3,5-8,15H,4,9-14H2.
What are the key properties of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 445.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 39997019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).