[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone

C29H29F8NO4S — CID 147328212

About [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone

[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone (PubChem CID 147328212) has the molecular formula C29H29F8NO4S and a molecular weight of 639.61 g/mol. Its IUPAC name is [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone.

Molecular Properties

• Compound Name: [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone
• PubChem CID: 147328212
• Molecular Formula: C29H29F8NO4S
• Molecular Weight: 639.61 g/mol
• Exact Mass: 639.17
• IUPAC Name: [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone
• SMILES: O=C(C1CCC(O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC[C@@H]12
• InChI: InChI=1S/C29H29F8NO4S/c30-20-7-11-22(12-8-20)43(41,42)26-14-15-38(25(40)17-4-9-21(39)10-5-17)24(26)3-1-2-18-16-19(6-13-23(18)26)27(31,28(32,33)34)29(35,36)37/h6-8,11-13,16-17,21,24,39H,1-5,9-10,14-15H2/t17?,21?,24-,26-/m1/s1
• InChIKey: DBDNLPFFRKCLFF-FMKHPOSZSA-N
• XLogP: 6.27
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone?

The IUPAC name of [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone (CID 147328212) is [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone.

What is the SMILES notation for [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone?

The canonical SMILES for [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone is O=C(C1CCC(O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC[C@@H]12.

What is the InChIKey of [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone?

The InChIKey is DBDNLPFFRKCLFF-FMKHPOSZSA-N. The full InChI is InChI=1S/C29H29F8NO4S/c30-20-7-11-22(12-8-20)43(41,42)26-14-15-38(25(40)17-4-9-21(39)10-5-17)24(26)3-1-2-18-16-19(6-13-23(18)26)27(31,28(32,33)34)29(35,36)37/h6-8,11-13,16-17,21,24,39H,1-5,9-10,14-15H2/t17?,21?,24-,26-/m1/s1.

What are the key properties of [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone?

[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone has a molecular weight of 639.61 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone is sourced from PubChem (CID 147328212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).