2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid

C31H26ClF3N4O8S — CID 162132228

IUPAC2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1nc(NS(C)(=O)=O)ncc1-c1cc(C(F)(F)F)ccc1O[C@@H](C)C(=O)O.N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H16F3N3O5S.C15H10ClNO3/c1-8-12(7-20-15(21-8)22-28(3,25)26)11-6-10(16(17,18)19)4-5-13(11)27-9(2)14(23)24;16-12-4-5-14(20-9-15(18)19)13(7-12)11-3-1-2-10(6-11)8-17/h4-7,9H,1-3H3,(H,23,24)(H,20,21,22);1-7H,9H2,(H,18,19)/t9-;/m0./s1
InChIKeyZIUSNICTEOCKTC-FVGYRXGTSA-N
MW707.08 g/mol
LogP6.04
Rot. Bonds10

About 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid

2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 162132228) has the molecular formula C31H26ClF3N4O8S and a molecular weight of 707.08 g/mol. Its IUPAC name is 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID162132228
Molecular FormulaC31H26ClF3N4O8S
Molecular Weight707.08 g/mol
Exact Mass706.11
IUPAC Name2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1nc(NS(C)(=O)=O)ncc1-c1cc(C(F)(F)F)ccc1O[C@@H](C)C(=O)O.N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H16F3N3O5S.C15H10ClNO3/c1-8-12(7-20-15(21-8)22-28(3,25)26)11-6-10(16(17,18)19)4-5-13(11)27-9(2)14(23)24;16-12-4-5-14(20-9-15(18)19)13(7-12)11-3-1-2-10(6-11)8-17/h4-7,9H,1-3H3,(H,23,24)(H,20,21,22);1-7H,9H2,(H,18,19)/t9-;/m0./s1
InChIKeyZIUSNICTEOCKTC-FVGYRXGTSA-N
XLogP6.04
TPSA188.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.08
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid (CID 162132228) is 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid is Cc1nc(NS(C)(=O)=O)ncc1-c1cc(C(F)(F)F)ccc1O[C@@H](C)C(=O)O.N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is ZIUSNICTEOCKTC-FVGYRXGTSA-N. The full InChI is InChI=1S/C16H16F3N3O5S.C15H10ClNO3/c1-8-12(7-20-15(21-8)22-28(3,25)26)11-6-10(16(17,18)19)4-5-13(11)27-9(2)14(23)24;16-12-4-5-14(20-9-15(18)19)13(7-12)11-3-1-2-10(6-11)8-17/h4-7,9H,1-3H3,(H,23,24)(H,20,21,22);1-7H,9H2,(H,18,19)/t9-;/m0./s1.
What are the key properties of 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid?
2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 707.08 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3-cyanophenyl)phenoxy]acetic acid;(2S)-2-[2-[2-(methanesulfonamido)-4-methylpyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 162132228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).