(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H18ClF3N2O2 — CID 55330104

About (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 55330104) has the molecular formula C22H18ClF3N2O2 and a molecular weight of 434.85 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 55330104
• Molecular Formula: C22H18ClF3N2O2
• Molecular Weight: 434.85 g/mol
• Exact Mass: 434.10
• IUPAC Name: (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCC(c2nc3ccccc3o2)CC1
• InChI: InChI=1S/C22H18ClF3N2O2/c23-17-7-6-16(22(24,25)26)13-15(17)5-8-20(29)28-11-9-14(10-12-28)21-27-18-3-1-2-4-19(18)30-21/h1-8,13-14H,9-12H2/b8-5+
• InChIKey: QHYQIZGEXOBIJF-VMPITWQZSA-N
• XLogP: 5.92
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.85
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 55330104) is (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCC(c2nc3ccccc3o2)CC1.

What is the InChIKey of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is QHYQIZGEXOBIJF-VMPITWQZSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2/c23-17-7-6-16(22(24,25)26)13-15(17)5-8-20(29)28-11-9-14(10-12-28)21-27-18-3-1-2-4-19(18)30-21/h1-8,13-14H,9-12H2/b8-5+.

What are the key properties of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 434.85 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 55330104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).