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

C25H40F3N5O2 — CID 171837903

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]pyrrolidin-3-ol;ethane

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol;ethane (PubChem CID 171837903) has the molecular formula C25H40F3N5O2 and a molecular weight of 499.62 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]pyrrolidin-3-ol;ethane.

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]pyrrolidin-3-ol;ethane
• PubChem CID: 171837903
• Molecular Formula: C25H40F3N5O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.31
• 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]pyrrolidin-3-ol;ethane
• SMILES: CC.CC(/C=C(\N)NC1CCCN(CCN2CCC(O)C2)C1)=C(/N)c1ccc(C(F)(F)F)cc1O
• InChI: InChI=1S/C23H34F3N5O2.C2H6/c1-15(22(28)19-5-4-16(12-20(19)33)23(24,25)26)11-21(27)29-17-3-2-7-30(13-17)9-10-31-8-6-18(32)14-31;1-2/h4-5,11-12,17-18,29,32-33H,2-3,6-10,13-14,27-28H2,1H3;1-2H3/b21-11+,22-15-
• InChIKey: MISFGJFYKGPEND-QQBRFBFKSA-N
• XLogP: 3.05
• TPSA: 111.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.05
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]pyrrolidin-3-ol;ethane?

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]pyrrolidin-3-ol;ethane (CID 171837903) 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]pyrrolidin-3-ol;ethane.

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]pyrrolidin-3-ol;ethane?

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]pyrrolidin-3-ol;ethane is CC.CC(/C=C(\N)NC1CCCN(CCN2CCC(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]pyrrolidin-3-ol;ethane?

The InChIKey is MISFGJFYKGPEND-QQBRFBFKSA-N. The full InChI is InChI=1S/C23H34F3N5O2.C2H6/c1-15(22(28)19-5-4-16(12-20(19)33)23(24,25)26)11-21(27)29-17-3-2-7-30(13-17)9-10-31-8-6-18(32)14-31;1-2/h4-5,11-12,17-18,29,32-33H,2-3,6-10,13-14,27-28H2,1H3;1-2H3/b21-11+,22-15-;.

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]pyrrolidin-3-ol;ethane?

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol;ethane has a molecular weight of 499.62 g/mol, XLogP of 3.05, 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]pyrrolidin-3-ol;ethane is sourced from PubChem (CID 171837903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).