2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid

C28H25F3N4O4 — CID 10460750

IUPAC2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid
SMILESCn1cccc1CNCc1ccc(Nc2cc(C(F)(F)F)ccc2Nc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C28H25F3N4O4/c1-35-12-4-5-19(35)16-32-15-17-8-10-23(21(13-17)27(38)39)34-25-14-18(28(29,30)31)9-11-24(25)33-22-7-3-2-6-20(22)26(36)37/h2-14,32-34H,15-16H2,1H3,(H,36,37)(H,38,39)
InChIKeyJUVDDBBNNXWQPZ-UHFFFAOYSA-N
MW538.53 g/mol
LogP6.22
Rot. Bonds10

About 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid

2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid (PubChem CID 10460750) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid
PubChem CID10460750
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid
SMILESCn1cccc1CNCc1ccc(Nc2cc(C(F)(F)F)ccc2Nc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C28H25F3N4O4/c1-35-12-4-5-19(35)16-32-15-17-8-10-23(21(13-17)27(38)39)34-25-14-18(28(29,30)31)9-11-24(25)33-22-7-3-2-6-20(22)26(36)37/h2-14,32-34H,15-16H2,1H3,(H,36,37)(H,38,39)
InChIKeyJUVDDBBNNXWQPZ-UHFFFAOYSA-N
XLogP6.22
TPSA115.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 56.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid (CID 10460750) is 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid is Cn1cccc1CNCc1ccc(Nc2cc(C(F)(F)F)ccc2Nc2ccccc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is JUVDDBBNNXWQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-35-12-4-5-19(35)16-32-15-17-8-10-23(21(13-17)27(38)39)34-25-14-18(28(29,30)31)9-11-24(25)33-22-7-3-2-6-20(22)26(36)37/h2-14,32-34H,15-16H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid?
2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid has a molecular weight of 538.53 g/mol, XLogP of 6.22, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]-5-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 10460750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).