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

C15H13F3N4O4 — CID 90539870

IUPAC(4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C15H13F3N4O4/c16-15(17,18)14-20-19-12(26-14)9-5-7-21(8-6-9)13(23)10-1-3-11(4-2-10)22(24)25/h1-4,9H,5-8H2
InChIKeyCUTNTRQYEMYHHR-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.02
Rot. Bonds3

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

(4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 90539870) has the molecular formula C15H13F3N4O4 and a molecular weight of 370.29 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
PubChem CID90539870
Molecular FormulaC15H13F3N4O4
Molecular Weight370.29 g/mol
Exact Mass370.09
IUPAC Name(4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C15H13F3N4O4/c16-15(17,18)14-20-19-12(26-14)9-5-7-21(8-6-9)13(23)10-1-3-11(4-2-10)22(24)25/h1-4,9H,5-8H2
InChIKeyCUTNTRQYEMYHHR-UHFFFAOYSA-N
XLogP3.02
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 90539808
(4-piperidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539917
(4-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539918
(3,5-dimethylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539839
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
cyclopropyl-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 71792951
(2,4-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539863
(3-methoxy-2-methylindazol-6-yl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539997
2-methyl-6-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyridazin-3-one
CID 90539797
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 90539805

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone (CID 90539870) is (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nnc(C(F)(F)F)o2)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is CUTNTRQYEMYHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O4/c16-15(17,18)14-20-19-12(26-14)9-5-7-21(8-6-9)13(23)10-1-3-11(4-2-10)22(24)25/h1-4,9H,5-8H2.
What are the key properties of (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?
(4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 370.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 90539870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).