3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one

C24H18F3N3O4 — CID 121069268

IUPAC3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
InChIInChI=1S/C24H18F3N3O4/c25-24(26,27)17-9-7-14(8-10-17)20-28-29-21(34-20)16-5-3-11-30(13-16)22(31)18-12-15-4-1-2-6-19(15)33-23(18)32/h1-2,4,6-10,12,16H,3,5,11,13H2
InChIKeyQRSHMLAXELQWLM-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.88
Rot. Bonds3

About 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one

3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one (PubChem CID 121069268) has the molecular formula C24H18F3N3O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
PubChem CID121069268
Molecular FormulaC24H18F3N3O4
Molecular Weight469.42 g/mol
Exact Mass469.12
IUPAC Name3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
InChIInChI=1S/C24H18F3N3O4/c25-24(26,27)17-9-7-14(8-10-17)20-28-29-21(34-20)16-5-3-11-30(13-16)22(31)18-12-15-4-1-2-6-19(15)33-23(18)32/h1-2,4,6-10,12,16H,3,5,11,13H2
InChIKeyQRSHMLAXELQWLM-UHFFFAOYSA-N
XLogP4.88
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069157
quinolin-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069125
(2,6-difluorophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069158
1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069240
5-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyran-2-one
CID 121069271
(4-methylthiadiazol-5-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069233
N-(4-tert-butylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 121069721
3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
CID 90491152
2-(4-fluorophenyl)sulfanyl-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069241
(4-piperidin-1-ylsulfonylphenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069206
phenyl-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 92897703
3-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]chromen-2-one
CID 95788781

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one (CID 121069268) is 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1.
What is the InChIKey of 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one?
The InChIKey is QRSHMLAXELQWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4/c25-24(26,27)17-9-7-14(8-10-17)20-28-29-21(34-20)16-5-3-11-30(13-16)22(31)18-12-15-4-1-2-6-19(15)33-23(18)32/h1-2,4,6-10,12,16H,3,5,11,13H2.
What are the key properties of 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one?
3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one has a molecular weight of 469.42 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 121069268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).