3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one

C19H21F2N3O4 — CID 75835351

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCC(c3nc(C)no3)CC2)ccc1OC(F)F
InChIInChI=1S/C19H21F2N3O4/c1-12-22-18(28-23-12)14-7-9-24(10-8-14)17(25)6-4-13-3-5-15(27-19(20)21)16(11-13)26-2/h3-6,11,14,19H,7-10H2,1-2H3
InChIKeyWQAOJCKEDFVCKJ-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.41
Rot. Bonds6

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 75835351) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID75835351
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCC(c3nc(C)no3)CC2)ccc1OC(F)F
InChIInChI=1S/C19H21F2N3O4/c1-12-22-18(28-23-12)14-7-9-24(10-8-14)17(25)6-4-13-3-5-15(27-19(20)21)16(11-13)26-2/h3-6,11,14,19H,7-10H2,1-2H3
InChIKeyWQAOJCKEDFVCKJ-UHFFFAOYSA-N
XLogP3.41
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94570799
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94571670
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 55330464
3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 55885835
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one
CID 121098519
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 76865457
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
3-(3,4-dimethoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 47061048
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (CID 75835351) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is COc1cc(C=CC(=O)N2CCC(c3nc(C)no3)CC2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WQAOJCKEDFVCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-12-22-18(28-23-12)14-7-9-24(10-8-14)17(25)6-4-13-3-5-15(27-19(20)21)16(11-13)26-2/h3-6,11,14,19H,7-10H2,1-2H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 393.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 75835351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).