(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C20H25F3N2O — CID 56569607

IUPAC(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)=CCN1CCC(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H25F3N2O/c1-15(2)8-11-25-12-9-18(10-13-25)24-19(26)7-6-16-4-3-5-17(14-16)20(21,22)23/h3-8,14,18H,9-13H2,1-2H3,(H,24,26)/b7-6+
InChIKeyDTHLYQJZGSQGKN-VOTSOKGWSA-N
MW366.43 g/mol
LogP4.27
Rot. Bonds5

About (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 56569607) has the molecular formula C20H25F3N2O and a molecular weight of 366.43 g/mol. Its IUPAC name is (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID56569607
Molecular FormulaC20H25F3N2O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)=CCN1CCC(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H25F3N2O/c1-15(2)8-11-25-12-9-18(10-13-25)24-19(26)7-6-16-4-3-5-17(14-16)20(21,22)23/h3-8,14,18H,9-13H2,1-2H3,(H,24,26)/b7-6+
InChIKeyDTHLYQJZGSQGKN-VOTSOKGWSA-N
XLogP4.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 51115669
N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 71983148
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909
(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 56569253
6-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 56569058
N-(1-acetylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 71901760
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide
CID 139945871
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9204673

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 56569607) is (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)=CCN1CCC(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DTHLYQJZGSQGKN-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H25F3N2O/c1-15(2)8-11-25-12-9-18(10-13-25)24-19(26)7-6-16-4-3-5-17(14-16)20(21,22)23/h3-8,14,18H,9-13H2,1-2H3,(H,24,26)/b7-6+.
What are the key properties of (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 366.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 56569607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).