(E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide

C23H26BrFN2O3 — CID 10162640

IUPAC(E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide
SMILESCOC(CN1CCC(Oc2ccc(F)cc2)CC1)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C23H26BrFN2O3/c1-29-23(26-22(28)10-5-17-3-2-4-18(24)15-17)16-27-13-11-21(12-14-27)30-20-8-6-19(25)7-9-20/h2-10,15,21,23H,11-14,16H2,1H3,(H,26,28)/b10-5+
InChIKeyJHZZBDOWDIHRFP-BJMVGYQFSA-N
MW477.37 g/mol
LogP4.23
Rot. Bonds8

About (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide (PubChem CID 10162640) has the molecular formula C23H26BrFN2O3 and a molecular weight of 477.37 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide
PubChem CID10162640
Molecular FormulaC23H26BrFN2O3
Molecular Weight477.37 g/mol
Exact Mass476.11
IUPAC Name(E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide
SMILESCOC(CN1CCC(Oc2ccc(F)cc2)CC1)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C23H26BrFN2O3/c1-29-23(26-22(28)10-5-17-3-2-4-18(24)15-17)16-27-13-11-21(12-14-27)30-20-8-6-19(25)7-9-20/h2-10,15,21,23H,11-14,16H2,1H3,(H,26,28)/b10-5+
InChIKeyJHZZBDOWDIHRFP-BJMVGYQFSA-N
XLogP4.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid
CID 68576634
2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 111381841
(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
CID 10138606
methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 10135790
(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide
CID 10301784
methyl 3-[2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanoate
CID 10296402
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205098
(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106353315
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide (CID 10162640) is (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide is COC(CN1CCC(Oc2ccc(F)cc2)CC1)NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide?
The InChIKey is JHZZBDOWDIHRFP-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H26BrFN2O3/c1-29-23(26-22(28)10-5-17-3-2-4-18(24)15-17)16-27-13-11-21(12-14-27)30-20-8-6-19(25)7-9-20/h2-10,15,21,23H,11-14,16H2,1H3,(H,26,28)/b10-5+.
What are the key properties of (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide has a molecular weight of 477.37 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide is sourced from PubChem (CID 10162640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).