[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate

C24H25FN2O4 — CID 108927347

IUPAC[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H25FN2O4/c1-17(28)31-22-4-2-3-20(15-22)24(30)26-16-19-11-13-27(14-12-19)23(29)10-7-18-5-8-21(25)9-6-18/h2-10,15,19H,11-14,16H2,1H3,(H,26,30)/b10-7+
InChIKeyOSJQWMJMKKLGBR-JXMROGBWSA-N
MW424.47 g/mol
LogP3.43
Rot. Bonds6

About [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate

[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate (PubChem CID 108927347) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
PubChem CID108927347
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H25FN2O4/c1-17(28)31-22-4-2-3-20(15-22)24(30)26-16-19-11-13-27(14-12-19)23(29)10-7-18-5-8-21(25)9-6-18/h2-10,15,19H,11-14,16H2,1H3,(H,26,30)/b10-7+
InChIKeyOSJQWMJMKKLGBR-JXMROGBWSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927383
[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927377
[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927030
ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930235
[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927338
[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926980
[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927299
[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate
CID 108929501
[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927015
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932919
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate (CID 108927347) is [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The InChIKey is OSJQWMJMKKLGBR-JXMROGBWSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-17(28)31-22-4-2-3-20(15-22)24(30)26-16-19-11-13-27(14-12-19)23(29)10-7-18-5-8-21(25)9-6-18/h2-10,15,19H,11-14,16H2,1H3,(H,26,30)/b10-7+.
What are the key properties of [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate has a molecular weight of 424.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108927347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).