3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid

C23H28F3NO5S — CID 162547898

IUPAC3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(CCC(=O)O)cc1)S(=O)(=O)C(C)C
InChIInChI=1S/C23H28F3NO5S/c1-15(2)27(33(30,31)16(3)4)20-11-10-19(23(24,25)26)13-21(20)32-14-18-7-5-17(6-8-18)9-12-22(28)29/h5-8,10-11,13,15-16H,9,12,14H2,1-4H3,(H,28,29)
InChIKeyQXQGPABBXLLRGL-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.25
Rot. Bonds10

About 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid

3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid (PubChem CID 162547898) has the molecular formula C23H28F3NO5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
PubChem CID162547898
Molecular FormulaC23H28F3NO5S
Molecular Weight487.54 g/mol
Exact Mass487.16
IUPAC Name3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(CCC(=O)O)cc1)S(=O)(=O)C(C)C
InChIInChI=1S/C23H28F3NO5S/c1-15(2)27(33(30,31)16(3)4)20-11-10-19(23(24,25)26)13-21(20)32-14-18-7-5-17(6-8-18)9-12-22(28)29/h5-8,10-11,13,15-16H,9,12,14H2,1-4H3,(H,28,29)
InChIKeyQXQGPABBXLLRGL-UHFFFAOYSA-N
XLogP5.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
CID 162621106
4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672099
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818471
4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672154
5-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818476
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 22671983

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid (CID 162547898) is 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid is CC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(CCC(=O)O)cc1)S(=O)(=O)C(C)C.
What is the InChIKey of 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid?
The InChIKey is QXQGPABBXLLRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO5S/c1-15(2)27(33(30,31)16(3)4)20-11-10-19(23(24,25)26)13-21(20)32-14-18-7-5-17(6-8-18)9-12-22(28)29/h5-8,10-11,13,15-16H,9,12,14H2,1-4H3,(H,28,29).
What are the key properties of 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid?
3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 487.54 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 162547898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).