1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C23H29ClF3N3O2 — CID 166085136

About 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 166085136) has the molecular formula C23H29ClF3N3O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 166085136
• Molecular Formula: C23H29ClF3N3O2
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.19
• IUPAC Name: 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: C/C=C(\C=C(/C)Cl)NC1CN(C2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)C1
• InChI: InChI=1S/C23H29ClF3N3O2/c1-3-18(13-16(2)24)28-19-14-30(15-19)20-9-11-29(12-10-20)21(31)22(32,23(25,26)27)17-7-5-4-6-8-17/h3-8,13,19-20,28,32H,9-12,14-15H2,1-2H3/b16-13+,18-3+
• InChIKey: KTJRISWSBUVAPO-RQLLFDBDSA-N
• XLogP: 3.75
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The IUPAC name of 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 166085136) is 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is C/C=C(\C=C(/C)Cl)NC1CN(C2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)C1.

What is the InChIKey of 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is KTJRISWSBUVAPO-RQLLFDBDSA-N. The full InChI is InChI=1S/C23H29ClF3N3O2/c1-3-18(13-16(2)24)28-19-14-30(15-19)20-9-11-29(12-10-20)21(31)22(32,23(25,26)27)17-7-5-4-6-8-17/h3-8,13,19-20,28,32H,9-12,14-15H2,1-2H3/b16-13+,18-3+.

What are the key properties of 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 471.95 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[(2E,4E)-5-chlorohexa-2,4-dien-3-yl]amino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 166085136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).