2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C22H22F5NO5S — CID 46174367

IUPAC2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN([C@@H]1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(C)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F5NO5S/c1-21(23,24)13-9-14(22(25,26)27)11-15(10-13)34(31,32)28(2)18-7-3-6-17-16(18)5-4-8-19(17)33-12-20(29)30/h4-5,8-11,18H,3,6-7,12H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyIISBDPQBOJKNCY-GOSISDBHSA-N
MW507.48 g/mol
LogP4.98
Rot. Bonds7

About 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 46174367) has the molecular formula C22H22F5NO5S and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID46174367
Molecular FormulaC22H22F5NO5S
Molecular Weight507.48 g/mol
Exact Mass507.11
IUPAC Name2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN([C@@H]1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(C)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F5NO5S/c1-21(23,24)13-9-14(22(25,26)27)11-15(10-13)34(31,32)28(2)18-7-3-6-17-16(18)5-4-8-19(17)33-12-20(29)30/h4-5,8-11,18H,3,6-7,12H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyIISBDPQBOJKNCY-GOSISDBHSA-N
XLogP4.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649675
2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649663
2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649549
2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 89102398
2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815000
tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane
CID 143940246
tert-butyl 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;tert-butyl 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 159807868
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649655
2-[4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66772335
2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19837449
tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
CID 159930221

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 46174367) is 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CN([C@@H]1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(C)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is IISBDPQBOJKNCY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F5NO5S/c1-21(23,24)13-9-14(22(25,26)27)11-15(10-13)34(31,32)28(2)18-7-3-6-17-16(18)5-4-8-19(17)33-12-20(29)30/h4-5,8-11,18H,3,6-7,12H2,1-2H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 507.48 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 46174367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).