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

C25H20F5NO6S — CID 53372145

IUPAC2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid
SMILESO=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H20F5NO6S/c26-23(27)36-18-9-11-19(12-10-18)38(34,35)31(15-22(32)33)24(13-14-24)17-7-5-16(6-8-17)20-3-1-2-4-21(20)37-25(28,29)30/h1-12,23H,13-15H2,(H,32,33)
InChIKeyRMWSZICCCCJSSV-UHFFFAOYSA-N
MW557.49 g/mol
LogP5.62
Rot. Bonds10

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

2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid (PubChem CID 53372145) has the molecular formula C25H20F5NO6S and a molecular weight of 557.49 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid
PubChem CID53372145
Molecular FormulaC25H20F5NO6S
Molecular Weight557.49 g/mol
Exact Mass557.09
IUPAC Name2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid
SMILESO=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H20F5NO6S/c26-23(27)36-18-9-11-19(12-10-18)38(34,35)31(15-22(32)33)24(13-14-24)17-7-5-16(6-8-17)20-3-1-2-4-21(20)37-25(28,29)30/h1-12,23H,13-15H2,(H,32,33)
InChIKeyRMWSZICCCCJSSV-UHFFFAOYSA-N
XLogP5.62
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 55.62
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]cyclopropyl]amino]acetic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid (CID 53372145) is 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid is O=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid?
The InChIKey is RMWSZICCCCJSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5NO6S/c26-23(27)36-18-9-11-19(12-10-18)38(34,35)31(15-22(32)33)24(13-14-24)17-7-5-16(6-8-17)20-3-1-2-4-21(20)37-25(28,29)30/h1-12,23H,13-15H2,(H,32,33).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid?
2-[[4-(difluoromethoxy)phenyl]sulfonyl-[1-[4-[2-(trifluoromethoxy)phenyl]phenyl]cyclopropyl]amino]acetic acid has a molecular weight of 557.49 g/mol, XLogP of 5.62, 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]cyclopropyl]amino]acetic acid is sourced from PubChem (CID 53372145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).