benzoic acid;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

C55H48F6N4O8 — CID 162189350

IUPACbenzoic acid;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
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.O=C(O)c1ccccc1
InChIInChI=1S/C25H23F3N2O3.C23H19F3N2O3.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h4-6,9-14,16,30H,3,7-8H2,1-2H3;2-4,7-12,14,28H,5-6H2,1H3,(H,29,30);1-5H,(H,8,9)
InChIKeyZQBZJADEFTWSIU-UHFFFAOYSA-N
MW1007.00 g/mol
LogP14.41
Rot. Bonds14

About benzoic acid;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

benzoic acid;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 162189350) has the molecular formula C55H48F6N4O8 and a molecular weight of 1007.00 g/mol. Its IUPAC name is benzoic acid;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 Namebenzoic acid;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 CID162189350
Molecular FormulaC55H48F6N4O8
Molecular Weight1007.00 g/mol
Exact Mass1006.34
IUPAC Namebenzoic acid;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
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.O=C(O)c1ccccc1
InChIInChI=1S/C25H23F3N2O3.C23H19F3N2O3.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h4-6,9-14,16,30H,3,7-8H2,1-2H3;2-4,7-12,14,28H,5-6H2,1H3,(H,29,30);1-5H,(H,8,9)
InChIKeyZQBZJADEFTWSIU-UHFFFAOYSA-N
XLogP14.41
TPSA169.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.00
LogP ≤ 514.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;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 benzoic acid;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 162189350) is benzoic acid;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 benzoic acid;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 benzoic acid;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.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;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 ZQBZJADEFTWSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3.C23H19F3N2O3.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h4-6,9-14,16,30H,3,7-8H2,1-2H3;2-4,7-12,14,28H,5-6H2,1H3,(H,29,30);1-5H,(H,8,9).
What are the key properties of benzoic acid;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?
benzoic acid;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 1007.00 g/mol, XLogP of 14.41, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;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 162189350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).