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

C24H28F2N2O3 — CID 94717552

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCN(Cc3cccc(C)c3)CC2)ccc1OC(F)F
InChIInChI=1S/C24H28F2N2O3/c1-17-4-3-5-19(14-17)16-28-12-10-20(11-13-28)27-23(29)9-7-18-6-8-21(31-24(25)26)22(15-18)30-2/h3-9,14-15,20,24H,10-13,16H2,1-2H3,(H,27,29)/b9-7+
InChIKeyCQKFPMVHYPULGE-VQHVLOKHSA-N
MW430.50 g/mol
LogP4.40
Rot. Bonds8

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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 94717552) has the molecular formula C24H28F2N2O3 and a molecular weight of 430.50 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide
PubChem CID94717552
Molecular FormulaC24H28F2N2O3
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCN(Cc3cccc(C)c3)CC2)ccc1OC(F)F
InChIInChI=1S/C24H28F2N2O3/c1-17-4-3-5-19(14-17)16-28-12-10-20(11-13-28)27-23(29)9-7-18-6-8-21(31-24(25)26)22(15-18)30-2/h3-9,14-15,20,24H,10-13,16H2,1-2H3,(H,27,29)/b9-7+
InChIKeyCQKFPMVHYPULGE-VQHVLOKHSA-N
XLogP4.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566499
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9105975
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26681698
(E)-N-(1-benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26691379
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17452538
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 46871936
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43030202
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide (CID 94717552) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide is COc1cc(/C=C/C(=O)NC2CCN(Cc3cccc(C)c3)CC2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is CQKFPMVHYPULGE-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H28F2N2O3/c1-17-4-3-5-19(14-17)16-28-12-10-20(11-13-28)27-23(29)9-7-18-6-8-21(31-24(25)26)22(15-18)30-2/h3-9,14-15,20,24H,10-13,16H2,1-2H3,(H,27,29)/b9-7+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 430.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 94717552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).