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

C21H17F3N4O3 — CID 118307589

IUPAC2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)NCC(=O)O)c2)c1
InChIInChI=1S/C21H17F3N4O3/c1-12-7-15(13-3-2-4-14(9-13)19(31)26-11-18(29)30)10-16(8-12)27-20-25-6-5-17(28-20)21(22,23)24/h2-10H,11H2,1H3,(H,26,31)(H,29,30)(H,25,27,28)
InChIKeyAYZCNGGDAYNXTF-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.03
Rot. Bonds6

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

2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid (PubChem CID 118307589) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid
PubChem CID118307589
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)NCC(=O)O)c2)c1
InChIInChI=1S/C21H17F3N4O3/c1-12-7-15(13-3-2-4-14(9-13)19(31)26-11-18(29)30)10-16(8-12)27-20-25-6-5-17(28-20)21(22,23)24/h2-10H,11H2,1H3,(H,26,31)(H,29,30)(H,25,27,28)
InChIKeyAYZCNGGDAYNXTF-UHFFFAOYSA-N
XLogP4.03
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid (CID 118307589) is 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)NCC(=O)O)c2)c1.
What is the InChIKey of 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid?
The InChIKey is AYZCNGGDAYNXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-12-7-15(13-3-2-4-14(9-13)19(31)26-11-18(29)30)10-16(8-12)27-20-25-6-5-17(28-20)21(22,23)24/h2-10H,11H2,1H3,(H,26,31)(H,29,30)(H,25,27,28).
What are the key properties of 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid?
2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid has a molecular weight of 430.39 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 118307589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).