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

C48H42F6N4O6 — CID 87554775

IUPAC5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1.Cc1cc(Nc2ccc(C3CC3)cc2C(=O)O)cnc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3.C23H19F3N2O3/c1-3-32-24(31)21-13-17(16-7-8-16)9-10-22(21)30-19-11-15(2)23(29-14-19)18-5-4-6-20(12-18)33-25(26,27)28;1-13-9-17(28-20-8-7-15(14-5-6-14)11-19(20)22(29)30)12-27-21(13)16-3-2-4-18(10-16)31-23(24,25)26/h4-6,9-14,16,30H,3,7-8H2,1-2H3;2-4,7-12,14,28H,5-6H2,1H3,(H,29,30)
InChIKeyRURRIBONGVQAJG-UHFFFAOYSA-N
MW884.87 g/mol
LogP13.03
Rot. Bonds13

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

5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate (PubChem CID 87554775) has the molecular formula C48H42F6N4O6 and a molecular weight of 884.87 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
PubChem CID87554775
Molecular FormulaC48H42F6N4O6
Molecular Weight884.87 g/mol
Exact Mass884.30
IUPAC Name5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1.Cc1cc(Nc2ccc(C3CC3)cc2C(=O)O)cnc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3.C23H19F3N2O3/c1-3-32-24(31)21-13-17(16-7-8-16)9-10-22(21)30-19-11-15(2)23(29-14-19)18-5-4-6-20(12-18)33-25(26,27)28;1-13-9-17(28-20-8-7-15(14-5-6-14)11-19(20)22(29)30)12-27-21(13)16-3-2-4-18(10-16)31-23(24,25)26/h4-6,9-14,16,30H,3,7-8H2,1-2H3;2-4,7-12,14,28H,5-6H2,1H3,(H,29,30)
InChIKeyRURRIBONGVQAJG-UHFFFAOYSA-N
XLogP13.03
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.87
LogP ≤ 513.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate (CID 87554775) is 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate is CCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1.Cc1cc(Nc2ccc(C3CC3)cc2C(=O)O)cnc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate?
The InChIKey is RURRIBONGVQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3.C23H19F3N2O3/c1-3-32-24(31)21-13-17(16-7-8-16)9-10-22(21)30-19-11-15(2)23(29-14-19)18-5-4-6-20(12-18)33-25(26,27)28;1-13-9-17(28-20-8-7-15(14-5-6-14)11-19(20)22(29)30)12-27-21(13)16-3-2-4-18(10-16)31-23(24,25)26/h4-6,9-14,16,30H,3,7-8H2,1-2H3;2-4,7-12,14,28H,5-6H2,1H3,(H,29,30).
What are the key properties of 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate?
5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate has a molecular weight of 884.87 g/mol, XLogP of 13.03, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 87554775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).