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

C25H47F3N4O — CID 171837853

IUPAC2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane
SMILESCC.CC.CC.CC.CC(/C=C(\N)NC1CCCNC1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C17H23F3N4O.4C2H6/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;4*1-2/h4-5,7-8,12,23-25H,2-3,6,9,21-22H2,1H3;4*1-2H3/b15-7+,16-10-;;;;
InChIKeyCJQRAFSFLRVNLZ-GGFDLJCYSA-N
MW476.67 g/mol
LogP6.35
Rot. Bonds4

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

2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane (PubChem CID 171837853) has the molecular formula C25H47F3N4O and a molecular weight of 476.67 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;ethane.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane
PubChem CID171837853
Molecular FormulaC25H47F3N4O
Molecular Weight476.67 g/mol
Exact Mass476.37
IUPAC Name2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane
SMILESCC.CC.CC.CC.CC(/C=C(\N)NC1CCCNC1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C17H23F3N4O.4C2H6/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;4*1-2/h4-5,7-8,12,23-25H,2-3,6,9,21-22H2,1H3;4*1-2H3/b15-7+,16-10-;;;;
InChIKeyCJQRAFSFLRVNLZ-GGFDLJCYSA-N
XLogP6.35
TPSA96.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 56.35
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;ethane?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane (CID 171837853) is 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane.
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;ethane?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane is CC.CC.CC.CC.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;ethane?
The InChIKey is CJQRAFSFLRVNLZ-GGFDLJCYSA-N. The full InChI is InChI=1S/C17H23F3N4O.4C2H6/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;4*1-2/h4-5,7-8,12,23-25H,2-3,6,9,21-22H2,1H3;4*1-2H3/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;ethane?
2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol;ethane has a molecular weight of 476.67 g/mol, XLogP of 6.35, 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;ethane is sourced from PubChem (CID 171837853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).