1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol

About 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol (PubChem CID 175617828) has the molecular formula C24H36F3N5O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name	1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol
PubChem CID	175617828
Molecular Formula	C24H36F3N5O2
Molecular Weight	483.58 g/mol
Exact Mass	483.28
IUPAC Name	1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol
SMILES	Cc1cc(C(F)(F)F)cc(O)c1/C(N)=C/C=C(\N)NC1CCCN(CCN2CCC(O)CC2)C1
InChI	InChI=1S/C24H36F3N5O2/c1-16-13-17(24(25,26)27)14-21(34)23(16)20(28)4-5-22(29)30-18-3-2-8-32(15-18)12-11-31-9-6-19(33)7-10-31/h4-5,13-14,18-19,30,33-34H,2-3,6-12,15,28-29H2,1H3/b20-4-,22-5+
InChIKey	ZPJRTKCADHKWBL-WNZZBNSZSA-N
XLogP	2.33
TPSA	111.01 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol?

The IUPAC name of 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol (CID 175617828) is 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol.

What is the SMILES notation for 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol?

The canonical SMILES for 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol is Cc1cc(C(F)(F)F)cc(O)c1/C(N)=C/C=C(\N)NC1CCCN(CCN2CCC(O)CC2)C1.

What is the InChIKey of 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol?

The InChIKey is ZPJRTKCADHKWBL-WNZZBNSZSA-N. The full InChI is InChI=1S/C24H36F3N5O2/c1-16-13-17(24(25,26)27)14-21(34)23(16)20(28)4-5-22(29)30-18-3-2-8-32(15-18)12-11-31-9-6-19(33)7-10-31/h4-5,13-14,18-19,30,33-34H,2-3,6-12,15,28-29H2,1H3/b20-4-,22-5+.

What are the key properties of 1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol?

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol has a molecular weight of 483.58 g/mol, XLogP of 2.33, 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-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol is sourced from PubChem (CID 175617828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).