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

C21H18F3N3O2 — CID 73297226

IUPAC3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C21H18F3N3O2/c1-13-10-16(15-5-2-14(3-6-15)4-7-19(28)29)12-17(11-13)26-20-25-9-8-18(27-20)21(22,23)24/h2-3,5-6,8-12H,4,7H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyNETCMJBFNPSXKS-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.23
Rot. Bonds6

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

3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid (PubChem CID 73297226) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
PubChem CID73297226
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C21H18F3N3O2/c1-13-10-16(15-5-2-14(3-6-15)4-7-19(28)29)12-17(11-13)26-20-25-9-8-18(27-20)21(22,23)24/h2-3,5-6,8-12H,4,7H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyNETCMJBFNPSXKS-UHFFFAOYSA-N
XLogP5.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid (CID 73297226) is 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The InChIKey is NETCMJBFNPSXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-13-10-16(15-5-2-14(3-6-15)4-7-19(28)29)12-17(11-13)26-20-25-9-8-18(27-20)21(22,23)24/h2-3,5-6,8-12H,4,7H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid has a molecular weight of 401.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 73297226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).