benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid

C50H42F6N4O8 — CID 158130307

IUPACbenzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCCOc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1.COc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C22H19F3N2O3.C21H17F3N2O3.C7H6O2/c1-3-30-17-6-4-5-14(10-17)20-13(2)9-16(12-26-20)27-19-8-7-15(22(23,24)25)11-18(19)21(28)29;1-12-8-15(11-25-19(12)13-4-3-5-16(9-13)29-2)26-18-7-6-14(21(22,23)24)10-17(18)20(27)28;8-7(9)6-4-2-1-3-5-6/h4-12,27H,3H2,1-2H3,(H,28,29);3-11,26H,1-2H3,(H,27,28);1-5H,(H,8,9)
InChIKeyFSRQLRHNDRDVLH-UHFFFAOYSA-N
MW940.89 g/mol
LogP12.83
Rot. Bonds12

About benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid

benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 158130307) has the molecular formula C50H42F6N4O8 and a molecular weight of 940.89 g/mol. Its IUPAC name is benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Namebenzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID158130307
Molecular FormulaC50H42F6N4O8
Molecular Weight940.89 g/mol
Exact Mass940.29
IUPAC Namebenzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCCOc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1.COc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C22H19F3N2O3.C21H17F3N2O3.C7H6O2/c1-3-30-17-6-4-5-14(10-17)20-13(2)9-16(12-26-20)27-19-8-7-15(22(23,24)25)11-18(19)21(28)29;1-12-8-15(11-25-19(12)13-4-3-5-16(9-13)29-2)26-18-7-6-14(21(22,23)24)10-17(18)20(27)28;8-7(9)6-4-2-1-3-5-6/h4-12,27H,3H2,1-2H3,(H,28,29);3-11,26H,1-2H3,(H,27,28);1-5H,(H,8,9)
InChIKeyFSRQLRHNDRDVLH-UHFFFAOYSA-N
XLogP12.83
TPSA180.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.89
LogP ≤ 512.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid (CID 158130307) is benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid is CCOc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1.COc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is FSRQLRHNDRDVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3.C21H17F3N2O3.C7H6O2/c1-3-30-17-6-4-5-14(10-17)20-13(2)9-16(12-26-20)27-19-8-7-15(22(23,24)25)11-18(19)21(28)29;1-12-8-15(11-25-19(12)13-4-3-5-16(9-13)29-2)26-18-7-6-14(21(22,23)24)10-17(18)20(27)28;8-7(9)6-4-2-1-3-5-6/h4-12,27H,3H2,1-2H3,(H,28,29);3-11,26H,1-2H3,(H,27,28);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid?
benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 940.89 g/mol, XLogP of 12.83, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid;2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 158130307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).