2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol

C17H23F3N4O — CID 171837854

IUPAC2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCC(/C=C(\N)NC1CCCNC1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C17H23F3N4O/c1-10(7-15(21)24-12-3-2-6-23-9-12)16(22)13-5-4-11(8-14(13)25)17(18,19)20/h4-5,7-8,12,23-25H,2-3,6,9,21-22H2,1H3/b15-7+,16-10-
InChIKeyKOFLMXBZXRMAMS-CECBYWJVSA-N
MW356.39 g/mol
LogP2.24
Rot. Bonds4

About 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol

2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol (PubChem CID 171837854) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
PubChem CID171837854
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Name2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCC(/C=C(\N)NC1CCCNC1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C17H23F3N4O/c1-10(7-15(21)24-12-3-2-6-23-9-12)16(22)13-5-4-11(8-14(13)25)17(18,19)20/h4-5,7-8,12,23-25H,2-3,6,9,21-22H2,1H3/b15-7+,16-10-
InChIKeyKOFLMXBZXRMAMS-CECBYWJVSA-N
XLogP2.24
TPSA96.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.24
H-Bond Donors ≤ 55
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,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol (CID 171837854) is 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol is CC(/C=C(\N)NC1CCCNC1)=C(/N)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The InChIKey is KOFLMXBZXRMAMS-CECBYWJVSA-N. The full InChI is InChI=1S/C17H23F3N4O/c1-10(7-15(21)24-12-3-2-6-23-9-12)16(22)13-5-4-11(8-14(13)25)17(18,19)20/h4-5,7-8,12,23-25H,2-3,6,9,21-22H2,1H3/b15-7+,16-10-.
What are the key properties of 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol?
2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol has a molecular weight of 356.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171837854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).