3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane

C25H37F3N4O2 — CID 171837892

IUPAC3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane
SMILESCC.CC(/C=C(\N)NC1CCCN(CC23CC(O)(C2)C3)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C23H31F3N4O2.C2H6/c1-14(20(28)17-5-4-15(8-18(17)31)23(24,25)26)7-19(27)29-16-3-2-6-30(9-16)13-21-10-22(32,11-21)12-21;1-2/h4-5,7-8,16,29,31-32H,2-3,6,9-13,27-28H2,1H3;1-2H3/b19-7+,20-14-;
InChIKeyUQOJYUCUKNGYEY-XTNRZBLFSA-N
MW482.59 g/mol
LogP3.90
Rot. Bonds6

About 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane

3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane (PubChem CID 171837892) has the molecular formula C25H37F3N4O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane.

Molecular Properties

Compound Name3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane
PubChem CID171837892
Molecular FormulaC25H37F3N4O2
Molecular Weight482.59 g/mol
Exact Mass482.29
IUPAC Name3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane
SMILESCC.CC(/C=C(\N)NC1CCCN(CC23CC(O)(C2)C3)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C23H31F3N4O2.C2H6/c1-14(20(28)17-5-4-15(8-18(17)31)23(24,25)26)7-19(27)29-16-3-2-6-30(9-16)13-21-10-22(32,11-21)12-21;1-2/h4-5,7-8,16,29,31-32H,2-3,6,9-13,27-28H2,1H3;1-2H3/b19-7+,20-14-;
InChIKeyUQOJYUCUKNGYEY-XTNRZBLFSA-N
XLogP3.90
TPSA107.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane?
The IUPAC name of 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane (CID 171837892) is 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane.
What is the SMILES notation for 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane?
The canonical SMILES for 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane is CC.CC(/C=C(\N)NC1CCCN(CC23CC(O)(C2)C3)C1)=C(/N)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane?
The InChIKey is UQOJYUCUKNGYEY-XTNRZBLFSA-N. The full InChI is InChI=1S/C23H31F3N4O2.C2H6/c1-14(20(28)17-5-4-15(8-18(17)31)23(24,25)26)7-19(27)29-16-3-2-6-30(9-16)13-21-10-22(32,11-21)12-21;1-2/h4-5,7-8,16,29,31-32H,2-3,6,9-13,27-28H2,1H3;1-2H3/b19-7+,20-14-;.
What are the key properties of 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane?
3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane has a molecular weight of 482.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]methyl]bicyclo[1.1.1]pentan-1-ol;ethane is sourced from PubChem (CID 171837892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).