2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid

C21H18F3N3O4S — CID 91124505

IUPAC2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)13-32(30,31)27(12-16-10-25-14-26-11-16)18-6-3-4-15(9-18)8-17-5-1-2-7-19(17)20(28)29/h1-7,9-11,14H,8,12-13H2,(H,28,29)
InChIKeyLTSFBEVKHKSROB-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.66
Rot. Bonds8

About 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid

2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid (PubChem CID 91124505) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid
PubChem CID91124505
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)13-32(30,31)27(12-16-10-25-14-26-11-16)18-6-3-4-15(9-18)8-17-5-1-2-7-19(17)20(28)29/h1-7,9-11,14H,8,12-13H2,(H,28,29)
InChIKeyLTSFBEVKHKSROB-UHFFFAOYSA-N
XLogP3.66
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[Pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate
CID 11525556
4-[[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid
CID 73294803
3-Fluoro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294969
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid
CID 73295314
3'-Methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylic acid
CID 73297228
3-Fluoro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73297229
3'-{[4-(Trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-4-carboxylic acid
CID 90041750
4-(Difluoromethyl)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307538
3-Amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307564
2-Methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307565
2-Ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307568
3-[3-Methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]benzoic acid
CID 118307602

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid?
The IUPAC name of 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid (CID 91124505) is 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid is O=C(O)c1ccccc1Cc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid?
The InChIKey is LTSFBEVKHKSROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)13-32(30,31)27(12-16-10-25-14-26-11-16)18-6-3-4-15(9-18)8-17-5-1-2-7-19(17)20(28)29/h1-7,9-11,14H,8,12-13H2,(H,28,29).
What are the key properties of 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid?
2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid has a molecular weight of 465.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid is sourced from PubChem (CID 91124505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).