2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile

C34H30F8N4O5S — CID 118217818

IUPAC2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile
SMILESCC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1
InChIKeyQJQIXZIPDHUXKU-HKBQPEDESA-N
MW758.69 g/mol
LogP6.03
Rot. Bonds7

About 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile

2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 118217818) has the molecular formula C34H30F8N4O5S and a molecular weight of 758.69 g/mol. Its IUPAC name is 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile
PubChem CID118217818
Molecular FormulaC34H30F8N4O5S
Molecular Weight758.69 g/mol
Exact Mass758.18
IUPAC Name2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile
SMILESCC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1
InChIKeyQJQIXZIPDHUXKU-HKBQPEDESA-N
XLogP6.03
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.69
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile (CID 118217818) is 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile is CC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is QJQIXZIPDHUXKU-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1.
What are the key properties of 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile?
2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 758.69 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 118217818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).