N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide

C33H28F11NO4S — CID 118220713

IUPACN-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NC1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C33H28F11NO4S/c34-22-8-10-24(11-9-22)50(47,48)29(16-23(17-29)45-28(46)19-12-14-30(37,38)15-13-19)20-4-6-21(7-5-20)31(32(39,40)41,33(42,43)44)49-18-25-26(35)2-1-3-27(25)36/h1-11,19,23H,12-18H2,(H,45,46)
InChIKeyIZYKDZKLLOABPE-UHFFFAOYSA-N
MW743.63 g/mol
LogP8.41
Rot. Bonds9

About N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide

N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 118220713) has the molecular formula C33H28F11NO4S and a molecular weight of 743.63 g/mol. Its IUPAC name is N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID118220713
Molecular FormulaC33H28F11NO4S
Molecular Weight743.63 g/mol
Exact Mass743.16
IUPAC NameN-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NC1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C33H28F11NO4S/c34-22-8-10-24(11-9-22)50(47,48)29(16-23(17-29)45-28(46)19-12-14-30(37,38)15-13-19)20-4-6-21(7-5-20)31(32(39,40)41,33(42,43)44)49-18-25-26(35)2-1-3-27(25)36/h1-11,19,23H,12-18H2,(H,45,46)
InChIKeyIZYKDZKLLOABPE-UHFFFAOYSA-N
XLogP8.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.63
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide (CID 118220713) is N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide is O=C(NC1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is IZYKDZKLLOABPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F11NO4S/c34-22-8-10-24(11-9-22)50(47,48)29(16-23(17-29)45-28(46)19-12-14-30(37,38)15-13-19)20-4-6-21(7-5-20)31(32(39,40)41,33(42,43)44)49-18-25-26(35)2-1-3-27(25)36/h1-11,19,23H,12-18H2,(H,45,46).
What are the key properties of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 743.63 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118220713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).