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

C44H38F6N4O6 — CID 87555012

IUPACethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O3.C21H17F3N2O3/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;1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2/h5-13,28H,4H2,1-3H3;3-11,26H,1-2H3,(H,27,28)
InChIKeyMINNFOQIECUQBL-UHFFFAOYSA-N
MW832.80 g/mol
LogP11.53
Rot. Bonds11

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

ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 87555012) has the molecular formula C44H38F6N4O6 and a molecular weight of 832.80 g/mol. Its IUPAC name is ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Nameethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID87555012
Molecular FormulaC44H38F6N4O6
Molecular Weight832.80 g/mol
Exact Mass832.27
IUPAC Nameethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O3.C21H17F3N2O3/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;1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2/h5-13,28H,4H2,1-3H3;3-11,26H,1-2H3,(H,27,28)
InChIKeyMINNFOQIECUQBL-UHFFFAOYSA-N
XLogP11.53
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.80
LogP ≤ 511.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 87555012) is ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is MINNFOQIECUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3.C21H17F3N2O3/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;1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2/h5-13,28H,4H2,1-3H3;3-11,26H,1-2H3,(H,27,28).
What are the key properties of ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 832.80 g/mol, XLogP of 11.53, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 87555012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).