N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide

C21H27F3N2O2 — CID 143881932

IUPACN-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide
SMILESCCC(CCN)/C(=C\C(=C/C=C/O)C(F)(F)F)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H27F3N2O2/c1-4-16(9-10-25)19(13-18(6-5-11-27)21(22,23)24)26-20(28)17-8-7-14(2)15(3)12-17/h5-8,11-13,16,27H,4,9-10,25H2,1-3H3,(H,26,28)/b11-5+,18-6+,19-13+
InChIKeyGXXIQLKQOHLGAF-BGYIRFARSA-N
MW396.45 g/mol
LogP4.85
Rot. Bonds8

About N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide

N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide (PubChem CID 143881932) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide
PubChem CID143881932
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC NameN-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide
SMILESCCC(CCN)/C(=C\C(=C/C=C/O)C(F)(F)F)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H27F3N2O2/c1-4-16(9-10-25)19(13-18(6-5-11-27)21(22,23)24)26-20(28)17-8-7-14(2)15(3)12-17/h5-8,11-13,16,27H,4,9-10,25H2,1-3H3,(H,26,28)/b11-5+,18-6+,19-13+
InChIKeyGXXIQLKQOHLGAF-BGYIRFARSA-N
XLogP4.85
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide (CID 143881932) is N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide is CCC(CCN)/C(=C\C(=C/C=C/O)C(F)(F)F)NC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide?
The InChIKey is GXXIQLKQOHLGAF-BGYIRFARSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-4-16(9-10-25)19(13-18(6-5-11-27)21(22,23)24)26-20(28)17-8-7-14(2)15(3)12-17/h5-8,11-13,16,27H,4,9-10,25H2,1-3H3,(H,26,28)/b11-5+,18-6+,19-13+.
What are the key properties of N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide?
N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide has a molecular weight of 396.45 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 143881932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).