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

C26H21F3N4O4S — CID 129010770

IUPAC4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C26H21F3N4O4S/c1-16-11-20(13-21(12-16)32-25-30-10-9-23(33-25)26(27,28)29)19-3-2-4-22(14-19)38(36,37)31-15-17-5-7-18(8-6-17)24(34)35/h2-14,31H,15H2,1H3,(H,34,35)(H,30,32,33)
InChIKeyCNVFCPMWHQBUQD-UHFFFAOYSA-N
MW542.54 g/mol
LogP5.39
Rot. Bonds8

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

4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 129010770) has the molecular formula C26H21F3N4O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID129010770
Molecular FormulaC26H21F3N4O4S
Molecular Weight542.54 g/mol
Exact Mass542.12
IUPAC Name4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C26H21F3N4O4S/c1-16-11-20(13-21(12-16)32-25-30-10-9-23(33-25)26(27,28)29)19-3-2-4-22(14-19)38(36,37)31-15-17-5-7-18(8-6-17)24(34)35/h2-14,31H,15H2,1H3,(H,34,35)(H,30,32,33)
InChIKeyCNVFCPMWHQBUQD-UHFFFAOYSA-N
XLogP5.39
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 145963006
CID 145963006
CID 73058378
CID 73058378
CID 73294803
CID 73294803
CID 73294966
CID 73294966
CID 73294969
CID 73294969
CID 73295314
CID 73295314
CID 73295315
CID 73295315
CID 73295317
CID 73295317
CID 73297062
CID 73297062
CID 73297066
CID 73297066
CID 73297228
CID 73297228
CID 73297229
CID 73297229

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid (CID 129010770) is 4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is CNVFCPMWHQBUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S/c1-16-11-20(13-21(12-16)32-25-30-10-9-23(33-25)26(27,28)29)19-3-2-4-22(14-19)38(36,37)31-15-17-5-7-18(8-6-17)24(34)35/h2-14,31H,15H2,1H3,(H,34,35)(H,30,32,33).
What are the key properties of 4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid?
4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 542.54 g/mol, XLogP of 5.39, 8 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]methyl]benzoic acid is sourced from PubChem (CID 129010770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).