ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate

C23H21F3N2O3 — CID 46847701

IUPACethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1
InChIInChI=1S/C23H21F3N2O3/c1-4-30-22(29)19-10-14(2)8-9-20(19)28-17-11-15(3)21(27-13-17)16-6-5-7-18(12-16)31-23(24,25)26/h5-13,28H,4H2,1-3H3
InChIKeyJKJHZOZBDFQICX-UHFFFAOYSA-N
MW430.43 g/mol
LogP6.18
Rot. Bonds6

About ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate

ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate (PubChem CID 46847701) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
PubChem CID46847701
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Nameethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1
InChIInChI=1S/C23H21F3N2O3/c1-4-30-22(29)19-10-14(2)8-9-20(19)28-17-11-15(3)21(27-13-17)16-6-5-7-18(12-16)31-23(24,25)26/h5-13,28H,4H2,1-3H3
InChIKeyJKJHZOZBDFQICX-UHFFFAOYSA-N
XLogP6.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate (CID 46847701) is ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1.
What is the InChIKey of ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate?
The InChIKey is JKJHZOZBDFQICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-4-30-22(29)19-10-14(2)8-9-20(19)28-17-11-15(3)21(27-13-17)16-6-5-7-18(12-16)31-23(24,25)26/h5-13,28H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate?
ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate has a molecular weight of 430.43 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 46847701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).