3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one

C22H23F3N4O3 — CID 121069121

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
InChIInChI=1S/C22H23F3N4O3/c1-13-18(14(2)32-28-13)9-10-19(30)29-11-3-4-16(12-29)21-27-26-20(31-21)15-5-7-17(8-6-15)22(23,24)25/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyNDPOKSMWPBCJHD-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.70
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 121069121) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
PubChem CID121069121
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
InChIInChI=1S/C22H23F3N4O3/c1-13-18(14(2)32-28-13)9-10-19(30)29-11-3-4-16(12-29)21-27-26-20(31-21)15-5-7-17(8-6-15)22(23,24)25/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyNDPOKSMWPBCJHD-UHFFFAOYSA-N
XLogP4.70
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 97104476
(4-methylthiadiazol-5-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069233
2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069241
1-[(3S)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963533
2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069104
N-(4-tert-butylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 121069721
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95845538
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
(2,6-difluorophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069158
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 125013242
(2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069157

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one (CID 121069121) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is NDPOKSMWPBCJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-13-18(14(2)32-28-13)9-10-19(30)29-11-3-4-16(12-29)21-27-26-20(31-21)15-5-7-17(8-6-15)22(23,24)25/h5-8,16H,3-4,9-12H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 448.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 121069121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).