3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid

C21H19F3N4O4S — CID 73295317

IUPAC3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCC(=O)O)c2)c1
InChIInChI=1S/C21H19F3N4O4S/c1-13-9-15(11-16(10-13)27-20-25-7-5-18(28-20)21(22,23)24)14-3-2-4-17(12-14)33(31,32)26-8-6-19(29)30/h2-5,7,9-12,26H,6,8H2,1H3,(H,29,30)(H,25,27,28)
InChIKeyCTPADLHWHRWDPG-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.97
Rot. Bonds8

About 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid

3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 73295317) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid
PubChem CID73295317
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCC(=O)O)c2)c1
InChIInChI=1S/C21H19F3N4O4S/c1-13-9-15(11-16(10-13)27-20-25-7-5-18(28-20)21(22,23)24)14-3-2-4-17(12-14)33(31,32)26-8-6-19(29)30/h2-5,7,9-12,26H,6,8H2,1H3,(H,29,30)(H,25,27,28)
InChIKeyCTPADLHWHRWDPG-UHFFFAOYSA-N
XLogP3.97
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid (CID 73295317) is 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCC(=O)O)c2)c1.
What is the InChIKey of 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is CTPADLHWHRWDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-13-9-15(11-16(10-13)27-20-25-7-5-18(28-20)21(22,23)24)14-3-2-4-17(12-14)33(31,32)26-8-6-19(29)30/h2-5,7,9-12,26H,6,8H2,1H3,(H,29,30)(H,25,27,28).
What are the key properties of 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid?
3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 480.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 73295317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).