(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C24H27FN2O5 — CID 55700165

IUPAC(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C24H27FN2O5/c1-30-20-14-16(15-21(31-2)23(20)32-3)8-9-22(28)26-17-10-12-27(13-11-17)24(29)18-6-4-5-7-19(18)25/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,28)/b9-8+
InChIKeyKUOXHNALCUHWRU-CMDGGOBGSA-N
MW442.49 g/mol
LogP3.29
Rot. Bonds7

About (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 55700165) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID55700165
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C24H27FN2O5/c1-30-20-14-16(15-21(31-2)23(20)32-3)8-9-22(28)26-17-10-12-27(13-11-17)24(29)18-6-4-5-7-19(18)25/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,28)/b9-8+
InChIKeyKUOXHNALCUHWRU-CMDGGOBGSA-N
XLogP3.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.29
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

N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 55699824
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17452538
N-cyclopropyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 7944497
ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542300
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-enamide
CID 55699882
ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17311981
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
N-(2,6-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75618952
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349
(E)-N-[1-[2-(4-methylpiperidine-1-carbonyl)phenyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 42682841

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 55700165) is (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is KUOXHNALCUHWRU-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-30-20-14-16(15-21(31-2)23(20)32-3)8-9-22(28)26-17-10-12-27(13-11-17)24(29)18-6-4-5-7-19(18)25/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,28)/b9-8+.
What are the key properties of (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 442.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55700165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).