[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone

C22H18F3N3O3 — CID 90539924

IUPAC[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCC(c2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)21-27-26-19(31-21)13-9-11-28(12-10-13)20(29)18-14-5-1-3-7-16(14)30-17-8-4-2-6-15(17)18/h1-8,13,18H,9-12H2
InChIKeyDMGBIPBZYDVESN-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.73
Rot. Bonds2

About [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone

[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 90539924) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID90539924
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCC(c2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)21-27-26-19(31-21)13-9-11-28(12-10-13)20(29)18-14-5-1-3-7-16(14)30-17-8-4-2-6-15(17)18/h1-8,13,18H,9-12H2
InChIKeyDMGBIPBZYDVESN-UHFFFAOYSA-N
XLogP4.73
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 71792951
2-phenyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 71792964
4-phenyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 90539912
2-(1-benzylpiperidin-4-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542207
(3,5-dimethylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539839
methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 90539808
2-[4-oxo-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butyl]isoindole-1,3-dione
CID 90539984
(4-methylsulfonylpiperidin-1-yl)-(9H-xanthen-9-yl)methanone
CID 71805694
(4-methylpiperidin-1-yl)-[1-(9H-xanthene-9-carbonyl)piperidin-4-yl]methanone
CID 55950323
(4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539870
(2,4-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539863
methyl 1-(9H-xanthene-9-carbonyl)piperidine-4-carboxylate
CID 1147765

Frequently Asked Questions

What is the IUPAC name of [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone (CID 90539924) is [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CCC(c2nnc(C(F)(F)F)o2)CC1.
What is the InChIKey of [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is DMGBIPBZYDVESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)21-27-26-19(31-21)13-9-11-28(12-10-13)20(29)18-14-5-1-3-7-16(14)30-17-8-4-2-6-15(17)18/h1-8,13,18H,9-12H2.
What are the key properties of [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone?
[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 429.40 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 90539924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).