[(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C27H26F3NO2S — CID 59988670

About [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 59988670) has the molecular formula C27H26F3NO2S and a molecular weight of 485.57 g/mol. Its IUPAC name is [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 59988670
• Molecular Formula: C27H26F3NO2S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.16
• IUPAC Name: [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: CC(C)c1nc2c(c(-c3ccsc3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
• InChI: InChI=1S/C27H26F3NO2S/c1-15(2)24-23(25(33)16-4-6-18(7-5-16)27(28,29)30)21(17-8-11-34-14-17)22-19(31-24)12-26(9-3-10-26)13-20(22)32/h4-8,11,14-15,20,32H,3,9-10,12-13H2,1-2H3/t20-/m0/s1
• InChIKey: ABFFFOGJAYDWJB-FQEVSTJZSA-N
• XLogP: 7.33
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 59988670) is [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)c1nc2c(c(-c3ccsc3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2.

What is the InChIKey of [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is ABFFFOGJAYDWJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26F3NO2S/c1-15(2)24-23(25(33)16-4-6-18(7-5-16)27(28,29)30)21(17-8-11-34-14-17)22-19(31-24)12-26(9-3-10-26)13-20(22)32/h4-8,11,14-15,20,32H,3,9-10,12-13H2,1-2H3/t20-/m0/s1.

What are the key properties of [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?

[(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 485.57 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59988670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).