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

C27H20F9NO4S — CID 118220781

IUPACtrans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonyl-N-methylcyclopropane-1-carboxamide
SMILESCNC(=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/C27H20F9NO4S/c1-37-23(38)20-13-24(20,42(39,40)18-11-9-17(28)10-12-18)15-5-7-16(8-6-15)25(26(31,32)33,27(34,35)36)41-14-19-21(29)3-2-4-22(19)30/h2-12,20H,13-14H2,1H3,(H,37,38)/t20-,24-/m1/s1
InChIKeyANROBXGDLLYEEN-HYBUGGRVSA-N
MW625.51 g/mol
LogP6.08
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)sulfonyl-N-methylcyclopropane-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)sulfonyl-N-methylcyclopropane-1-carboxamide (PubChem CID 118220781) has the molecular formula C27H20F9NO4S and a molecular weight of 625.51 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)sulfonyl-N-methylcyclopropane-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)sulfonyl-N-methylcyclopropane-1-carboxamide
PubChem CID118220781
Molecular FormulaC27H20F9NO4S
Molecular Weight625.51 g/mol
Exact Mass625.10
IUPAC Nametrans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonyl-N-methylcyclopropane-1-carboxamide
SMILESCNC(=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/C27H20F9NO4S/c1-37-23(38)20-13-24(20,42(39,40)18-11-9-17(28)10-12-18)15-5-7-16(8-6-15)25(26(31,32)33,27(34,35)36)41-14-19-21(29)3-2-4-22(19)30/h2-12,20H,13-14H2,1H3,(H,37,38)/t20-,24-/m1/s1
InChIKeyANROBXGDLLYEEN-HYBUGGRVSA-N
XLogP6.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 56.08
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)sulfonyl-N-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

4-[(3R)-3-[4-[2-(cyclopropylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217769
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
(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
CID 118207978
3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
CID 118207981
(3S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
CID 118208090
1-[3-(Benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone
CID 118217618
3-(Benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine
CID 118217620
1-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118217625
[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
1-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone
CID 118217682
2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide
CID 118218266
4-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118218298

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)sulfonyl-N-methylcyclopropane-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)sulfonyl-N-methylcyclopropane-1-carboxamide (CID 118220781) is trans-(1R,2S)-2-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-fluorophenyl)sulfonyl-N-methylcyclopropane-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)sulfonyl-N-methylcyclopropane-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)sulfonyl-N-methylcyclopropane-1-carboxamide is CNC(=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)sulfonyl-N-methylcyclopropane-1-carboxamide?
The InChIKey is ANROBXGDLLYEEN-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H20F9NO4S/c1-37-23(38)20-13-24(20,42(39,40)18-11-9-17(28)10-12-18)15-5-7-16(8-6-15)25(26(31,32)33,27(34,35)36)41-14-19-21(29)3-2-4-22(19)30/h2-12,20H,13-14H2,1H3,(H,37,38)/t20-,24-/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)sulfonyl-N-methylcyclopropane-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)sulfonyl-N-methylcyclopropane-1-carboxamide has a molecular weight of 625.51 g/mol, XLogP of 6.08, 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)sulfonyl-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 118220781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).