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

C23H31F3N4O2 — CID 171837764

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

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 (PubChem CID 171837764) has the molecular formula C23H31F3N4O2 and a molecular weight of 452.52 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171837764
• Molecular Formula: C23H31F3N4O2
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.24
• IUPAC Name: 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
• SMILES: CC(/C=C(\N)NC1CCCN(CC23CC(O)(C2)C3)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
• InChI: InChI=1S/C23H31F3N4O2/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/h4-5,7-8,16,29,31-32H,2-3,6,9-13,27-28H2,1H3/b19-7+,20-14-
• InChIKey: QVMUABLDMNEXKK-XHZVJFLQSA-N
• XLogP: 2.87
• TPSA: 107.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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?

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 (CID 171837764) 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.

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?

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 is 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?

The InChIKey is QVMUABLDMNEXKK-XHZVJFLQSA-N. The full InChI is InChI=1S/C23H31F3N4O2/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/h4-5,7-8,16,29,31-32H,2-3,6,9-13,27-28H2,1H3/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?

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 has a molecular weight of 452.52 g/mol, XLogP of 2.87, 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 is sourced from PubChem (CID 171837764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).