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

C22H21F3N4O4S — CID 73297062

IUPAC4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCCC(=O)O)c2)c1
InChIInChI=1S/C22H21F3N4O4S/c1-14-10-16(12-17(11-14)28-21-26-9-7-19(29-21)22(23,24)25)15-4-2-5-18(13-15)34(32,33)27-8-3-6-20(30)31/h2,4-5,7,9-13,27H,3,6,8H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyAPHHQOPJGIWFBS-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.36
Rot. Bonds9

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

4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 73297062) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID73297062
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCCC(=O)O)c2)c1
InChIInChI=1S/C22H21F3N4O4S/c1-14-10-16(12-17(11-14)28-21-26-9-7-19(29-21)22(23,24)25)15-4-2-5-18(13-15)34(32,33)27-8-3-6-20(30)31/h2,4-5,7,9-13,27H,3,6,8H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyAPHHQOPJGIWFBS-UHFFFAOYSA-N
XLogP4.36
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 91800602
4-[[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid
CID 73294803
3-[[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]propanoic acid
CID 73295317
3-[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297226
3-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297227
3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid
CID 90042112
3-[3-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 118307508
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 118307534
N-(2-methoxyethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 118307556
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 118307580
(2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 118307582
1-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol
CID 118307607

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 73297062) is 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCCC(=O)O)c2)c1.
What is the InChIKey of 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is APHHQOPJGIWFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-14-10-16(12-17(11-14)28-21-26-9-7-19(29-21)22(23,24)25)15-4-2-5-18(13-15)34(32,33)27-8-3-6-20(30)31/h2,4-5,7,9-13,27H,3,6,8H2,1H3,(H,30,31)(H,26,28,29).
What are the key properties of 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 494.50 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 73297062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).