(E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C30H33F3N2O2 — CID 58280358

About (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 58280358) has the molecular formula C30H33F3N2O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 58280358
• Molecular Formula: C30H33F3N2O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC(C(O)CN2CCC3(C=Cc4ccccc43)CC2)CC1
• InChI: InChI=1S/C30H33F3N2O2/c31-30(32,33)25-8-5-22(6-9-25)7-10-28(37)35-17-12-24(13-18-35)27(36)21-34-19-15-29(16-20-34)14-11-23-3-1-2-4-26(23)29/h1-11,14,24,27,36H,12-13,15-21H2/b10-7+
• InChIKey: FFJBVVZRQPSCAS-JXMROGBWSA-N
• XLogP: 5.38
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
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-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 58280358) is (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC(C(O)CN2CCC3(C=Cc4ccccc43)CC2)CC1.

What is the InChIKey of (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is FFJBVVZRQPSCAS-JXMROGBWSA-N. The full InChI is InChI=1S/C30H33F3N2O2/c31-30(32,33)25-8-5-22(6-9-25)7-10-28(37)35-17-12-24(13-18-35)27(36)21-34-19-15-29(16-20-34)14-11-23-3-1-2-4-26(23)29/h1-11,14,24,27,36H,12-13,15-21H2/b10-7+.

What are the key properties of (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 510.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 58280358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).