[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C18H19F3N2O4 — CID 9020017

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)14-5-1-3-12(9-14)6-7-16(25)27-11-15(24)23-8-2-4-13(10-23)17(22)26/h1,3,5-7,9,13H,2,4,8,10-11H2,(H2,22,26)/b7-6+/t13-/m0/s1
InChIKeyHDCVEUFFOXEICM-YBJDMEARSA-N
MW384.35 g/mol
LogP1.99
Rot. Bonds5

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 9020017) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID9020017
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)14-5-1-3-12(9-14)6-7-16(25)27-11-15(24)23-8-2-4-13(10-23)17(22)26/h1,3,5-7,9,13H,2,4,8,10-11H2,(H2,22,26)/b7-6+/t13-/m0/s1
InChIKeyHDCVEUFFOXEICM-YBJDMEARSA-N
XLogP1.99
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333491
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018611
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009454
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4784363
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 9287886
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46650663
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021416
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491435
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55371263
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571455
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 27878282
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55397103

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 9020017) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is NC(=O)[C@H]1CCCN(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is HDCVEUFFOXEICM-YBJDMEARSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c19-18(20,21)14-5-1-3-12(9-14)6-7-16(25)27-11-15(24)23-8-2-4-13(10-23)17(22)26/h1,3,5-7,9,13H,2,4,8,10-11H2,(H2,22,26)/b7-6+/t13-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 384.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 9020017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).