2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide

C31H25F9N2O4S — CID 91820652

IUPAC2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide
SMILESN#CCC(=O)NC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H25F9N2O4S/c32-21-8-10-23(11-9-21)47(44,45)28(15-12-22(13-16-28)42-27(43)14-17-41)19-4-6-20(7-5-19)29(30(35,36)37,31(38,39)40)46-18-24-25(33)2-1-3-26(24)34/h1-11,22H,12-16,18H2,(H,42,43)
InChIKeyJZECHQWYRRRXPP-UHFFFAOYSA-N
MW692.60 g/mol
LogP7.28
Rot. Bonds9

About 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide

2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide (PubChem CID 91820652) has the molecular formula C31H25F9N2O4S and a molecular weight of 692.60 g/mol. Its IUPAC name is 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide
PubChem CID91820652
Molecular FormulaC31H25F9N2O4S
Molecular Weight692.60 g/mol
Exact Mass692.14
IUPAC Name2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide
SMILESN#CCC(=O)NC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H25F9N2O4S/c32-21-8-10-23(11-9-21)47(44,45)28(15-12-22(13-16-28)42-27(43)14-17-41)19-4-6-20(7-5-19)29(30(35,36)37,31(38,39)40)46-18-24-25(33)2-1-3-26(24)34/h1-11,22H,12-16,18H2,(H,42,43)
InChIKeyJZECHQWYRRRXPP-UHFFFAOYSA-N
XLogP7.28
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.60
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide (CID 91820652) is 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide is N#CCC(=O)NC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide?
The InChIKey is JZECHQWYRRRXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F9N2O4S/c32-21-8-10-23(11-9-21)47(44,45)28(15-12-22(13-16-28)42-27(43)14-17-41)19-4-6-20(7-5-19)29(30(35,36)37,31(38,39)40)46-18-24-25(33)2-1-3-26(24)34/h1-11,22H,12-16,18H2,(H,42,43).
What are the key properties of 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide?
2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide has a molecular weight of 692.60 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]acetamide is sourced from PubChem (CID 91820652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).