(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide

C21H33F3N4O2 — CID 89119692

IUPAC(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide
SMILESC=C(/C=C(\C=C/N)C(F)(F)F)C(=O)NCC1CCN(CCNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H33F3N4O2/c1-15(13-17(5-8-25)21(22,23)24)18(29)27-14-16-6-10-28(11-7-16)12-9-26-19(30)20(2,3)4/h5,8,13,16H,1,6-7,9-12,14,25H2,2-4H3,(H,26,30)(H,27,29)/b8-5-,17-13+
InChIKeyFLUUQEHMBPEDQV-KERZFVRCSA-N
MW430.52 g/mol
LogP2.49
Rot. Bonds8

About (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide

(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide (PubChem CID 89119692) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide.

Molecular Properties

Compound Name(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide
PubChem CID89119692
Molecular FormulaC21H33F3N4O2
Molecular Weight430.52 g/mol
Exact Mass430.26
IUPAC Name(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide
SMILESC=C(/C=C(\C=C/N)C(F)(F)F)C(=O)NCC1CCN(CCNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H33F3N4O2/c1-15(13-17(5-8-25)21(22,23)24)18(29)27-14-16-6-10-28(11-7-16)12-9-26-19(30)20(2,3)4/h5,8,13,16H,1,6-7,9-12,14,25H2,2-4H3,(H,26,30)(H,27,29)/b8-5-,17-13+
InChIKeyFLUUQEHMBPEDQV-KERZFVRCSA-N
XLogP2.49
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.49
H-Bond Donors ≤ 53
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 (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide?
The IUPAC name of (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide (CID 89119692) is (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide.
What is the SMILES notation for (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide?
The canonical SMILES for (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide is C=C(/C=C(\C=C/N)C(F)(F)F)C(=O)NCC1CCN(CCNC(=O)C(C)(C)C)CC1.
What is the InChIKey of (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide?
The InChIKey is FLUUQEHMBPEDQV-KERZFVRCSA-N. The full InChI is InChI=1S/C21H33F3N4O2/c1-15(13-17(5-8-25)21(22,23)24)18(29)27-14-16-6-10-28(11-7-16)12-9-26-19(30)20(2,3)4/h5,8,13,16H,1,6-7,9-12,14,25H2,2-4H3,(H,26,30)(H,27,29)/b8-5-,17-13+.
What are the key properties of (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide?
(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide has a molecular weight of 430.52 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide is sourced from PubChem (CID 89119692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).