[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone

C32H29F9N2O4S — CID 118217649

IUPAC[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone
SMILESO=C(C1CCNCC1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C32H29F9N2O4S/c33-23-8-10-24(11-9-23)48(45,46)29(14-17-43(19-29)28(44)20-12-15-42-16-13-20)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)47-18-25-26(34)2-1-3-27(25)35/h1-11,20,42H,12-19H2
InChIKeySAZZDNJEDZAWGS-UHFFFAOYSA-N
MW708.64 g/mol
LogP6.54
Rot. Bonds8

About [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone

[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 118217649) has the molecular formula C32H29F9N2O4S and a molecular weight of 708.64 g/mol. Its IUPAC name is [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone
PubChem CID118217649
Molecular FormulaC32H29F9N2O4S
Molecular Weight708.64 g/mol
Exact Mass708.17
IUPAC Name[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone
SMILESO=C(C1CCNCC1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C32H29F9N2O4S/c33-23-8-10-24(11-9-23)48(45,46)29(14-17-43(19-29)28(44)20-12-15-42-16-13-20)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)47-18-25-26(34)2-1-3-27(25)35/h1-11,20,42H,12-19H2
InChIKeySAZZDNJEDZAWGS-UHFFFAOYSA-N
XLogP6.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.64
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone (CID 118217649) is [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone is O=C(C1CCNCC1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is SAZZDNJEDZAWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F9N2O4S/c33-23-8-10-24(11-9-23)48(45,46)29(14-17-43(19-29)28(44)20-12-15-42-16-13-20)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)47-18-25-26(34)2-1-3-27(25)35/h1-11,20,42H,12-19H2.
What are the key properties of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone?
[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 708.64 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 118217649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).