(2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide

C21H34FN3O2 — CID 130216418

IUPAC(2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide
SMILESC=C(F)/C=C(C)\C=C(/C)C(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H34FN3O2/c1-15(12-17(3)22)11-16(2)20(27)23-13-18-7-9-25(10-8-18)14-19(26)24-21(4,5)6/h11-12,18H,3,7-10,13-14H2,1-2,4-6H3,(H,23,27)(H,24,26)/b15-12-,16-11+
InChIKeyNKINBXCDZKRWIL-QKMJZAKKSA-N
MW379.52 g/mol
LogP3.11
Rot. Bonds7

About (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide

(2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide (PubChem CID 130216418) has the molecular formula C21H34FN3O2 and a molecular weight of 379.52 g/mol. Its IUPAC name is (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide
PubChem CID130216418
Molecular FormulaC21H34FN3O2
Molecular Weight379.52 g/mol
Exact Mass379.26
IUPAC Name(2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide
SMILESC=C(F)/C=C(C)\C=C(/C)C(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H34FN3O2/c1-15(12-17(3)22)11-16(2)20(27)23-13-18-7-9-25(10-8-18)14-19(26)24-21(4,5)6/h11-12,18H,3,7-10,13-14H2,1-2,4-6H3,(H,23,27)(H,24,26)/b15-12-,16-11+
InChIKeyNKINBXCDZKRWIL-QKMJZAKKSA-N
XLogP3.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide (CID 130216418) is (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide is C=C(F)/C=C(C)\C=C(/C)C(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide?
The InChIKey is NKINBXCDZKRWIL-QKMJZAKKSA-N. The full InChI is InChI=1S/C21H34FN3O2/c1-15(12-17(3)22)11-16(2)20(27)23-13-18-7-9-25(10-8-18)14-19(26)24-21(4,5)6/h11-12,18H,3,7-10,13-14H2,1-2,4-6H3,(H,23,27)(H,24,26)/b15-12-,16-11+.
What are the key properties of (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide?
(2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide has a molecular weight of 379.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide is sourced from PubChem (CID 130216418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).