(E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C22H19ClFN3O2 — CID 56763911

IUPAC(E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C22H19ClFN3O2/c23-19-4-2-1-3-15(19)7-10-20(28)27-13-11-17(12-14-27)22-26-25-21(29-22)16-5-8-18(24)9-6-16/h1-10,17H,11-14H2/b10-7+
InChIKeyLDCGTUSKLLYJDD-JXMROGBWSA-N
MW411.86 g/mol
LogP4.95
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 56763911) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID56763911
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C22H19ClFN3O2/c23-19-4-2-1-3-15(19)7-10-20(28)27-13-11-17(12-14-27)22-26-25-21(29-22)16-5-8-18(24)9-6-16/h1-10,17H,11-14H2/b10-7+
InChIKeyLDCGTUSKLLYJDD-JXMROGBWSA-N
XLogP4.95
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 121069385
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 4605604
(4-fluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 99963299
[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone
CID 99930914
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 121114479
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
methyl 2-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate
CID 71227279
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 90543125
(2,4-dichlorophenyl)-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069364
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55330104
(4-fluorophenyl)-[3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 75615785
N-(2-chlorophenyl)-4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 90543437

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 56763911) is (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LDCGTUSKLLYJDD-JXMROGBWSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c23-19-4-2-1-3-15(19)7-10-20(28)27-13-11-17(12-14-27)22-26-25-21(29-22)16-5-8-18(24)9-6-16/h1-10,17H,11-14H2/b10-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 411.86 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56763911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).