3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide

C25H30F2N2O4 — CID 55979215

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NC2CCN(Cc3ccccc3OC)CC2)ccc1OC(F)F
InChIInChI=1S/C25H30F2N2O4/c1-3-32-23-16-18(8-10-22(23)33-25(26)27)9-11-24(30)28-20-12-14-29(15-13-20)17-19-6-4-5-7-21(19)31-2/h4-11,16,20,25H,3,12-15,17H2,1-2H3,(H,28,30)
InChIKeyMKFBKLQAZIPLGX-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.49
Rot. Bonds10

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 55979215) has the molecular formula C25H30F2N2O4 and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
PubChem CID55979215
Molecular FormulaC25H30F2N2O4
Molecular Weight460.52 g/mol
Exact Mass460.22
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NC2CCN(Cc3ccccc3OC)CC2)ccc1OC(F)F
InChIInChI=1S/C25H30F2N2O4/c1-3-32-23-16-18(8-10-22(23)33-25(26)27)9-11-24(30)28-20-12-14-29(15-13-20)17-19-6-4-5-7-21(19)31-2/h4-11,16,20,25H,3,12-15,17H2,1-2H3,(H,28,30)
InChIKeyMKFBKLQAZIPLGX-UHFFFAOYSA-N
XLogP4.49
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.49
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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 94717552
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566499
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26681698
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
CID 56533355
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate
CID 75136642
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
(E)-N-(1-cyclopropylpiperidin-4-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 55553424

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide (CID 55979215) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide is CCOc1cc(C=CC(=O)NC2CCN(Cc3ccccc3OC)CC2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is MKFBKLQAZIPLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4/c1-3-32-23-16-18(8-10-22(23)33-25(26)27)9-11-24(30)28-20-12-14-29(15-13-20)17-19-6-4-5-7-21(19)31-2/h4-11,16,20,25H,3,12-15,17H2,1-2H3,(H,28,30).
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 460.52 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 55979215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).