5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid

C28H18ClF3N2O5 — CID 58034934

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccc(OC(F)(F)F)c3)c(C(=O)O)c2)nc1
InChIInChI=1S/C28H18ClF3N2O5/c1-34(19-8-6-18(29)7-9-19)20-10-12-24(33-15-20)26(36)17-5-11-22(23(14-17)27(37)38)25(35)16-3-2-4-21(13-16)39-28(30,31)32/h2-15H,1H3,(H,37,38)
InChIKeyYEMGTKFFPNUUSD-UHFFFAOYSA-N
MW554.91 g/mol
LogP6.56
Rot. Bonds8

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid (PubChem CID 58034934) has the molecular formula C28H18ClF3N2O5 and a molecular weight of 554.91 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
PubChem CID58034934
Molecular FormulaC28H18ClF3N2O5
Molecular Weight554.91 g/mol
Exact Mass554.09
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccc(OC(F)(F)F)c3)c(C(=O)O)c2)nc1
InChIInChI=1S/C28H18ClF3N2O5/c1-34(19-8-6-18(29)7-9-19)20-10-12-24(33-15-20)26(36)17-5-11-22(23(14-17)27(37)38)25(35)16-3-2-4-21(13-16)39-28(30,31)32/h2-15H,1H3,(H,37,38)
InChIKeyYEMGTKFFPNUUSD-UHFFFAOYSA-N
XLogP6.56
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.91
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid (CID 58034934) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccc(OC(F)(F)F)c3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid?
The InChIKey is YEMGTKFFPNUUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N2O5/c1-34(19-8-6-18(29)7-9-19)20-10-12-24(33-15-20)26(36)17-5-11-22(23(14-17)27(37)38)25(35)16-3-2-4-21(13-16)39-28(30,31)32/h2-15H,1H3,(H,37,38).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid has a molecular weight of 554.91 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethoxy)benzoyl]benzoic acid is sourced from PubChem (CID 58034934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).