2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol

C19H26F3N3O2 — CID 169189932

IUPAC2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCC(/C=C(\N)c1ccc(C(F)(F)F)cc1O)=C(/N)C(O)C1CCCN(C)C1
InChIInChI=1S/C19H26F3N3O2/c1-11(17(24)18(27)12-4-3-7-25(2)10-12)8-15(23)14-6-5-13(9-16(14)26)19(20,21)22/h5-6,8-9,12,18,26-27H,3-4,7,10,23-24H2,1-2H3/b15-8-,17-11-
InChIKeyAHWZYHXGMBRJSU-QTZOOJAOSA-N
MW385.43 g/mol
LogP2.65
Rot. Bonds4

About 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol

2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol (PubChem CID 169189932) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol
PubChem CID169189932
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCC(/C=C(\N)c1ccc(C(F)(F)F)cc1O)=C(/N)C(O)C1CCCN(C)C1
InChIInChI=1S/C19H26F3N3O2/c1-11(17(24)18(27)12-4-3-7-25(2)10-12)8-15(23)14-6-5-13(9-16(14)26)19(20,21)22/h5-6,8-9,12,18,26-27H,3-4,7,10,23-24H2,1-2H3/b15-8-,17-11-
InChIKeyAHWZYHXGMBRJSU-QTZOOJAOSA-N
XLogP2.65
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol (CID 169189932) is 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol is CC(/C=C(\N)c1ccc(C(F)(F)F)cc1O)=C(/N)C(O)C1CCCN(C)C1.
What is the InChIKey of 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The InChIKey is AHWZYHXGMBRJSU-QTZOOJAOSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-11(17(24)18(27)12-4-3-7-25(2)10-12)8-15(23)14-6-5-13(9-16(14)26)19(20,21)22/h5-6,8-9,12,18,26-27H,3-4,7,10,23-24H2,1-2H3/b15-8-,17-11-.
What are the key properties of 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol?
2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol has a molecular weight of 385.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z)-1,4-diamino-5-hydroxy-3-methyl-5-(1-methylpiperidin-3-yl)penta-1,3-dienyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169189932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).