(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide

C18H24F2N2O5S — CID 46566499

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NC2CCN(S(C)(=O)=O)CC2)ccc1OC(F)F
InChIInChI=1S/C18H24F2N2O5S/c1-3-26-16-12-13(4-6-15(16)27-18(19)20)5-7-17(23)21-14-8-10-22(11-9-14)28(2,24)25/h4-7,12,14,18H,3,8-11H2,1-2H3,(H,21,23)/b7-5+
InChIKeyGAFAWRUXAVDUEC-FNORWQNLSA-N
MW418.46 g/mol
LogP2.24
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide (PubChem CID 46566499) has the molecular formula C18H24F2N2O5S and a molecular weight of 418.46 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
PubChem CID46566499
Molecular FormulaC18H24F2N2O5S
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NC2CCN(S(C)(=O)=O)CC2)ccc1OC(F)F
InChIInChI=1S/C18H24F2N2O5S/c1-3-26-16-12-13(4-6-15(16)27-18(19)20)5-7-17(23)21-14-8-10-22(11-9-14)28(2,24)25/h4-7,12,14,18H,3,8-11H2,1-2H3,(H,21,23)/b7-5+
InChIKeyGAFAWRUXAVDUEC-FNORWQNLSA-N
XLogP2.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 55979215
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566449
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 94717552
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 76858469
(E)-N-(2-cyclopentylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 55337457
methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate
CID 75136642
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
CID 56533355
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566592
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide (CID 46566499) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide is CCOc1cc(/C=C/C(=O)NC2CCN(S(C)(=O)=O)CC2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The InChIKey is GAFAWRUXAVDUEC-FNORWQNLSA-N. The full InChI is InChI=1S/C18H24F2N2O5S/c1-3-26-16-12-13(4-6-15(16)27-18(19)20)5-7-17(23)21-14-8-10-22(11-9-14)28(2,24)25/h4-7,12,14,18H,3,8-11H2,1-2H3,(H,21,23)/b7-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide has a molecular weight of 418.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 46566499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).