2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid

C27H28F3NO6S — CID 58853682

IUPAC2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
SMILESCc1cc(Oc2cccc(CN(Cc3ccc(C(F)(F)F)cc3)S(C)(=O)=O)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H28F3NO6S/c1-18-14-23(12-13-24(18)37-26(2,3)25(32)33)36-22-7-5-6-20(15-22)17-31(38(4,34)35)16-19-8-10-21(11-9-19)27(28,29)30/h5-15H,16-17H2,1-4H3,(H,32,33)
InChIKeyQZYPUGJKMDXPHW-UHFFFAOYSA-N
MW551.58 g/mol
LogP6.01
Rot. Bonds10

About 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid (PubChem CID 58853682) has the molecular formula C27H28F3NO6S and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
PubChem CID58853682
Molecular FormulaC27H28F3NO6S
Molecular Weight551.58 g/mol
Exact Mass551.16
IUPAC Name2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
SMILESCc1cc(Oc2cccc(CN(Cc3ccc(C(F)(F)F)cc3)S(C)(=O)=O)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H28F3NO6S/c1-18-14-23(12-13-24(18)37-26(2,3)25(32)33)36-22-7-5-6-20(15-22)17-31(38(4,34)35)16-19-8-10-21(11-9-19)27(28,29)30/h5-15H,16-17H2,1-4H3,(H,32,33)
InChIKeyQZYPUGJKMDXPHW-UHFFFAOYSA-N
XLogP6.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853612
3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376114
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-methyl-2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]methoxy]phenoxy]propanoic acid
CID 11317706
2-methyl-2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-yloxy]phenoxy]propanoic acid
CID 10278247
2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 11569620
7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
CID 22246978
2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58906979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid (CID 58853682) is 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid is Cc1cc(Oc2cccc(CN(Cc3ccc(C(F)(F)F)cc3)S(C)(=O)=O)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
The InChIKey is QZYPUGJKMDXPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO6S/c1-18-14-23(12-13-24(18)37-26(2,3)25(32)33)36-22-7-5-6-20(15-22)17-31(38(4,34)35)16-19-8-10-21(11-9-19)27(28,29)30/h5-15H,16-17H2,1-4H3,(H,32,33).
What are the key properties of 2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid has a molecular weight of 551.58 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-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid is sourced from PubChem (CID 58853682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).