1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol

C22H32F3N5O2 — CID 171837879

About 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol (PubChem CID 171837879) has the molecular formula C22H32F3N5O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol
• PubChem CID: 171837879
• Molecular Formula: C22H32F3N5O2
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.25
• IUPAC Name: 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol
• SMILES: CC(/C=C(\N)NC1CCCN(CCN2CC(O)C2)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
• InChI: InChI=1S/C22H32F3N5O2/c1-14(21(27)18-5-4-15(10-19(18)32)22(23,24)25)9-20(26)28-16-3-2-6-29(11-16)7-8-30-12-17(31)13-30/h4-5,9-10,16-17,28,31-32H,2-3,6-8,11-13,26-27H2,1H3/b20-9+,21-14-
• InChIKey: AXLWYKVOWCYCJV-BIPYDNTCSA-N
• XLogP: 1.63
• TPSA: 111.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol?

The IUPAC name of 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol (CID 171837879) is 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol.

What is the SMILES notation for 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol?

The canonical SMILES for 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol is CC(/C=C(\N)NC1CCCN(CCN2CC(O)C2)C1)=C(/N)c1ccc(C(F)(F)F)cc1O.

What is the InChIKey of 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol?

The InChIKey is AXLWYKVOWCYCJV-BIPYDNTCSA-N. The full InChI is InChI=1S/C22H32F3N5O2/c1-14(21(27)18-5-4-15(10-19(18)32)22(23,24)25)9-20(26)28-16-3-2-6-29(11-16)7-8-30-12-17(31)13-30/h4-5,9-10,16-17,28,31-32H,2-3,6-8,11-13,26-27H2,1H3/b20-9+,21-14-.

What are the key properties of 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol?

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol has a molecular weight of 455.53 g/mol, XLogP of 1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol is sourced from PubChem (CID 171837879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).