ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate

C23H21F3N2O3 — CID 46847897

IUPACethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O3/c1-4-31-22(29)18-10-14(2)8-9-20(18)28-16-12-19(23(24,25)26)21(27-13-16)15-6-5-7-17(11-15)30-3/h5-13,28H,4H2,1-3H3
InChIKeyPEVQQAKFSGZDEE-UHFFFAOYSA-N
MW430.43 g/mol
LogP6.00
Rot. Bonds6

About ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate

ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 46847897) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate
PubChem CID46847897
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Nameethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O3/c1-4-31-22(29)18-10-14(2)8-9-20(18)28-16-12-19(23(24,25)26)21(27-13-16)15-6-5-7-17(11-15)30-3/h5-13,28H,4H2,1-3H3
InChIKeyPEVQQAKFSGZDEE-UHFFFAOYSA-N
XLogP6.00
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 ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate?
The IUPAC name of ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate (CID 46847897) is ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate.
What is the SMILES notation for ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate?
The canonical SMILES for ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate?
The InChIKey is PEVQQAKFSGZDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-4-31-22(29)18-10-14(2)8-9-20(18)28-16-12-19(23(24,25)26)21(27-13-16)15-6-5-7-17(11-15)30-3/h5-13,28H,4H2,1-3H3.
What are the key properties of ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate?
ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 430.43 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 46847897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).