1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone

C35H36F7N3O6S — CID 118217798

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 118217798) has the molecular formula C35H36F7N3O6S and a molecular weight of 759.74 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 118217798
• Molecular Formula: C35H36F7N3O6S
• Molecular Weight: 759.74 g/mol
• Exact Mass: 759.22
• IUPAC Name: 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
• SMILES: COc1cc(C)ccc1COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C35H36F7N3O6S/c1-23-4-5-25(30(20-23)50-3)21-51-33(34(37,38)39,35(40,41)42)27-8-6-26(7-9-27)32(52(48,49)29-12-10-28(36)11-13-29)14-15-45(22-32)31(47)44-18-16-43(17-19-44)24(2)46/h4-13,20H,14-19,21-22H2,1-3H3/t32-/m0/s1
• InChIKey: VOIKGHBQDSESCZ-YTTGMZPUSA-N
• XLogP: 6.34
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.74
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (CID 118217798) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is COc1cc(C)ccc1COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is VOIKGHBQDSESCZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H36F7N3O6S/c1-23-4-5-25(30(20-23)50-3)21-51-33(34(37,38)39,35(40,41)42)27-8-6-26(7-9-27)32(52(48,49)29-12-10-28(36)11-13-29)14-15-45(22-32)31(47)44-18-16-43(17-19-44)24(2)46/h4-13,20H,14-19,21-22H2,1-3H3/t32-/m0/s1.

What are the key properties of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 759.74 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118217798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).