2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid

C26H22F5NO6S — CID 53373472

IUPAC2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H22F5NO6S/c27-24(28)37-19-10-12-20(13-11-19)39(35,36)32(16-23(33)34)25(14-3-15-25)18-8-6-17(7-9-18)21-4-1-2-5-22(21)38-26(29,30)31/h1-2,4-13,24H,3,14-16H2,(H,33,34)
InChIKeyYZMDTMVHQAUYGH-UHFFFAOYSA-N
MW571.52 g/mol
LogP6.01
Rot. Bonds10

About 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid

2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid (PubChem CID 53373472) has the molecular formula C26H22F5NO6S and a molecular weight of 571.52 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid
PubChem CID53373472
Molecular FormulaC26H22F5NO6S
Molecular Weight571.52 g/mol
Exact Mass571.11
IUPAC Name2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H22F5NO6S/c27-24(28)37-19-10-12-20(13-11-19)39(35,36)32(16-23(33)34)25(14-3-15-25)18-8-6-17(7-9-18)21-4-1-2-5-22(21)38-26(29,30)31/h1-2,4-13,24H,3,14-16H2,(H,33,34)
InChIKeyYZMDTMVHQAUYGH-UHFFFAOYSA-N
XLogP6.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid (CID 53373472) is 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid is O=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid?
The InChIKey is YZMDTMVHQAUYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5NO6S/c27-24(28)37-19-10-12-20(13-11-19)39(35,36)32(16-23(33)34)25(14-3-15-25)18-8-6-17(7-9-18)21-4-1-2-5-22(21)38-26(29,30)31/h1-2,4-13,24H,3,14-16H2,(H,33,34).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid?
2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid has a molecular weight of 571.52 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 53373472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).