(E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide

C26H37F6N3O3 — CID 130216804

IUPAC(E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide
SMILESC=C(/C=C(\C=C(/CC)C(F)(F)F)C(=O)NCC1CCN(CC(=O)N2CCC(OCC)CC2)CC1)C(F)(F)F
InChIInChI=1S/C26H37F6N3O3/c1-4-21(26(30,31)32)15-20(14-18(3)25(27,28)29)24(37)33-16-19-6-10-34(11-7-19)17-23(36)35-12-8-22(9-13-35)38-5-2/h14-15,19,22H,3-13,16-17H2,1-2H3,(H,33,37)/b20-14+,21-15+
InChIKeyYNZMHVCLCGGOSF-OZNQKUEASA-N
MW553.59 g/mol
LogP4.79
Rot. Bonds10

About (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide

(E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide (PubChem CID 130216804) has the molecular formula C26H37F6N3O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide.

Molecular Properties

Compound Name(E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide
PubChem CID130216804
Molecular FormulaC26H37F6N3O3
Molecular Weight553.59 g/mol
Exact Mass553.27
IUPAC Name(E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide
SMILESC=C(/C=C(\C=C(/CC)C(F)(F)F)C(=O)NCC1CCN(CC(=O)N2CCC(OCC)CC2)CC1)C(F)(F)F
InChIInChI=1S/C26H37F6N3O3/c1-4-21(26(30,31)32)15-20(14-18(3)25(27,28)29)24(37)33-16-19-6-10-34(11-7-19)17-23(36)35-12-8-22(9-13-35)38-5-2/h14-15,19,22H,3-13,16-17H2,1-2H3,(H,33,37)/b20-14+,21-15+
InChIKeyYNZMHVCLCGGOSF-OZNQKUEASA-N
XLogP4.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide?
The IUPAC name of (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide (CID 130216804) is (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide.
What is the SMILES notation for (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide?
The canonical SMILES for (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide is C=C(/C=C(\C=C(/CC)C(F)(F)F)C(=O)NCC1CCN(CC(=O)N2CCC(OCC)CC2)CC1)C(F)(F)F.
What is the InChIKey of (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide?
The InChIKey is YNZMHVCLCGGOSF-OZNQKUEASA-N. The full InChI is InChI=1S/C26H37F6N3O3/c1-4-21(26(30,31)32)15-20(14-18(3)25(27,28)29)24(37)33-16-19-6-10-34(11-7-19)17-23(36)35-12-8-22(9-13-35)38-5-2/h14-15,19,22H,3-13,16-17H2,1-2H3,(H,33,37)/b20-14+,21-15+.
What are the key properties of (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide?
(E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide has a molecular weight of 553.59 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-N-[[1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enamide is sourced from PubChem (CID 130216804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).