[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate

C19H20F3NO3 — CID 22077722

IUPAC[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H20F3NO3/c1-13(2)18(25)26-16-9-11-23(12-10-16)17(24)8-5-14-3-6-15(7-4-14)19(20,21)22/h3-8,16H,1,9-12H2,2H3/b8-5+
InChIKeyNAJQFSHQONIZHC-VMPITWQZSA-N
MW367.37 g/mol
LogP3.83
Rot. Bonds4

About [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate

[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 22077722) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
PubChem CID22077722
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H20F3NO3/c1-13(2)18(25)26-16-9-11-23(12-10-16)17(24)8-5-14-3-6-15(7-4-14)19(20,21)22/h3-8,16H,1,9-12H2,2H3/b8-5+
InChIKeyNAJQFSHQONIZHC-VMPITWQZSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate (CID 22077722) is [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The InChIKey is NAJQFSHQONIZHC-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-13(2)18(25)26-16-9-11-23(12-10-16)17(24)8-5-14-3-6-15(7-4-14)19(20,21)22/h3-8,16H,1,9-12H2,2H3/b8-5+.
What are the key properties of [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate?
[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 367.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 22077722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).