tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate

C25H25F3N2O2 — CID 25188118

IUPACtert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H25F3N2O2/c1-15-10-11-21(19(12-15)23(31)32-24(3,4)5)30-17-13-16(2)22(29-14-17)18-8-6-7-9-20(18)25(26,27)28/h6-14,30H,1-5H3
InChIKeyPJUIADDXGSMASZ-UHFFFAOYSA-N
MW442.48 g/mol
LogP7.08
Rot. Bonds4

About tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate

tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate (PubChem CID 25188118) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate
PubChem CID25188118
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Nametert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H25F3N2O2/c1-15-10-11-21(19(12-15)23(31)32-24(3,4)5)30-17-13-16(2)22(29-14-17)18-8-6-7-9-20(18)25(26,27)28/h6-14,30H,1-5H3
InChIKeyPJUIADDXGSMASZ-UHFFFAOYSA-N
XLogP7.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate (CID 25188118) is tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate is Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate?
The InChIKey is PJUIADDXGSMASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-15-10-11-21(19(12-15)23(31)32-24(3,4)5)30-17-13-16(2)22(29-14-17)18-8-6-7-9-20(18)25(26,27)28/h6-14,30H,1-5H3.
What are the key properties of tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate?
tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate has a molecular weight of 442.48 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 25188118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).