1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione

C18H17ClF3N3O3 — CID 90539805

IUPAC1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClF3N3O3/c19-13-3-1-11(2-4-13)14(26)5-6-15(27)25-9-7-12(8-10-25)16-23-24-17(28-16)18(20,21)22/h1-4,12H,5-10H2
InChIKeyINTLIWMQVPZHPW-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.11
Rot. Bonds5

About 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione (PubChem CID 90539805) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione
PubChem CID90539805
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClF3N3O3/c19-13-3-1-11(2-4-13)14(26)5-6-15(27)25-9-7-12(8-10-25)16-23-24-17(28-16)18(20,21)22/h1-4,12H,5-10H2
InChIKeyINTLIWMQVPZHPW-UHFFFAOYSA-N
XLogP4.11
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopentyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 90539832
4-phenyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 90539912
[1-(4-chlorophenyl)cyclopentyl]-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539914
(2,4-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539863
N-(4-chlorophenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetamide
CID 90542162
2-[4-oxo-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butyl]isoindole-1,3-dione
CID 90539984
1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 71792968
methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 90539808
cyclopropyl-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 71792951
(4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539870
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
CID 55587847

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione (CID 90539805) is 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione?
The InChIKey is INTLIWMQVPZHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c19-13-3-1-11(2-4-13)14(26)5-6-15(27)25-9-7-12(8-10-25)16-23-24-17(28-16)18(20,21)22/h1-4,12H,5-10H2.
What are the key properties of 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 415.80 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 90539805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).