1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C24H21F6NO3 — CID 108758276

About 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108758276) has the molecular formula C24H21F6NO3 and a molecular weight of 485.42 g/mol. Its IUPAC name is 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108758276
• Molecular Formula: C24H21F6NO3
• Molecular Weight: 485.42 g/mol
• Exact Mass: 485.14
• IUPAC Name: 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)O2
• InChI: InChI=1S/C24H21F6NO3/c1-13-7-18-19(32)12-22(34-20(18)8-14(13)2)3-5-31(6-4-22)21(33)15-9-16(23(25,26)27)11-17(10-15)24(28,29)30/h7-11H,3-6,12H2,1-2H3
• InChIKey: NBLRBDLNHZCOEV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108758276) is 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)O2.

What is the InChIKey of 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is NBLRBDLNHZCOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO3/c1-13-7-18-19(32)12-22(34-20(18)8-14(13)2)3-5-31(6-4-22)21(33)15-9-16(23(25,26)27)11-17(10-15)24(28,29)30/h7-11H,3-6,12H2,1-2H3.

What are the key properties of 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 485.42 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108758276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).