trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide

C26H18F9NO4S — CID 118220780

IUPACtrans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide
SMILESNC(=O)[C@H]1C[C@]1(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H18F9NO4S/c27-16-8-10-17(11-9-16)41(38,39)23(12-19(23)22(36)37)14-4-6-15(7-5-14)24(25(30,31)32,26(33,34)35)40-13-18-20(28)2-1-3-21(18)29/h1-11,19H,12-13H2,(H2,36,37)/t19-,23-/m1/s1
InChIKeyIVVMZTIGYRWPFL-AUSIDOKSSA-N
MW611.48 g/mol
LogP5.82
Rot. Bonds8

About trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 118220780) has the molecular formula C26H18F9NO4S and a molecular weight of 611.48 g/mol. Its IUPAC name is trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide
PubChem CID118220780
Molecular FormulaC26H18F9NO4S
Molecular Weight611.48 g/mol
Exact Mass611.08
IUPAC Nametrans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide
SMILESNC(=O)[C@H]1C[C@]1(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H18F9NO4S/c27-16-8-10-17(11-9-16)41(38,39)23(12-19(23)22(36)37)14-4-6-15(7-5-14)24(25(30,31)32,26(33,34)35)40-13-18-20(28)2-1-3-21(18)29/h1-11,19H,12-13H2,(H2,36,37)/t19-,23-/m1/s1
InChIKeyIVVMZTIGYRWPFL-AUSIDOKSSA-N
XLogP5.82
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide with MolForge

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Related Compounds

US9771320, Example 45
CID 118212101
US9771320, Example 42
CID 118212565
5-(4-(2-((2,6-difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-5-((4-fluorophenyl)sulfonyl)-4,5,6,7-tetrahydro-1H-indazole
CID 118218810
N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-4,4-difluorocyclohexane-1-carboxamide
CID 118218886
US9771320, Example 71
CID 118220703
US9771320, Example 256
CID 118220713
US9771320, Example 53
CID 118220748
US9771320, Example 214
CID 118220761
US9771320, Example 210
CID 118220768
US9771320, Example 207
CID 118220781
US9771320, Example 209
CID 118220794
US9771320, Example 35
CID 118220808

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide (CID 118220780) is trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide is NC(=O)[C@H]1C[C@]1(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is IVVMZTIGYRWPFL-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H18F9NO4S/c27-16-8-10-17(11-9-16)41(38,39)23(12-19(23)22(36)37)14-4-6-15(7-5-14)24(25(30,31)32,26(33,34)35)40-13-18-20(28)2-1-3-21(18)29/h1-11,19H,12-13H2,(H2,36,37)/t19-,23-/m1/s1.
What are the key properties of trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide?
trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 611.48 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 118220780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).