[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone

C25H33F3N4O3 — CID 171837798

About [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone

[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone (PubChem CID 171837798) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone.

Molecular Properties

• Compound Name: [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone
• PubChem CID: 171837798
• Molecular Formula: C25H33F3N4O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.25
• IUPAC Name: [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone
• SMILES: CC(/C=C(\N)NC1CCCN(C(=O)C2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
• InChI: InChI=1S/C25H33F3N4O3/c1-14(22(30)19-5-4-16(8-20(19)34)25(26,27)28)7-21(29)31-17-3-2-6-32(13-17)23(35)15-9-24(10-15)11-18(33)12-24/h4-5,7-8,15,17-18,31,33-34H,2-3,6,9-13,29-30H2,1H3/b21-7+,22-14-
• InChIKey: SKZRFCFTEJYYML-MFZDXCAJSA-N
• XLogP: 3.03
• TPSA: 124.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	3.03
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-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone?

The IUPAC name of [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone (CID 171837798) is [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone.

What is the SMILES notation for [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone?

The canonical SMILES for [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone is CC(/C=C(\N)NC1CCCN(C(=O)C2CC3(CC(O)C3)C2)C1)=C(/N)c1ccc(C(F)(F)F)cc1O.

What is the InChIKey of [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone?

The InChIKey is SKZRFCFTEJYYML-MFZDXCAJSA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-14(22(30)19-5-4-16(8-20(19)34)25(26,27)28)7-21(29)31-17-3-2-6-32(13-17)23(35)15-9-24(10-15)11-18(33)12-24/h4-5,7-8,15,17-18,31,33-34H,2-3,6,9-13,29-30H2,1H3/b21-7+,22-14-.

What are the key properties of [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone?

[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone has a molecular weight of 494.56 g/mol, XLogP of 3.03, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone is sourced from PubChem (CID 171837798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).