5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid

C29H20ClF6N3O4 — CID 87082370

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C29H20ClF6N3O4/c1-39(20-9-5-18(30)6-10-20)21-11-13-24(37-15-21)25(40)16-2-12-23(22(14-16)26(41)42)38-19-7-3-17(4-8-19)27(43,28(31,32)33)29(34,35)36/h2-15,38,43H,1H3,(H,41,42)
InChIKeyIPRWFPYALBQQRU-UHFFFAOYSA-N
MW623.94 g/mol
LogP7.49
Rot. Bonds8

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid (PubChem CID 87082370) has the molecular formula C29H20ClF6N3O4 and a molecular weight of 623.94 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid
PubChem CID87082370
Molecular FormulaC29H20ClF6N3O4
Molecular Weight623.94 g/mol
Exact Mass623.10
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C29H20ClF6N3O4/c1-39(20-9-5-18(30)6-10-20)21-11-13-24(37-15-21)25(40)16-2-12-23(22(14-16)26(41)42)38-19-7-3-17(4-8-19)27(43,28(31,32)33)29(34,35)36/h2-15,38,43H,1H3,(H,41,42)
InChIKeyIPRWFPYALBQQRU-UHFFFAOYSA-N
XLogP7.49
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.94
LogP ≤ 57.49
H-Bond Donors ≤ 53
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-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid (CID 87082370) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid?
The InChIKey is IPRWFPYALBQQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF6N3O4/c1-39(20-9-5-18(30)6-10-20)21-11-13-24(37-15-21)25(40)16-2-12-23(22(14-16)26(41)42)38-19-7-3-17(4-8-19)27(43,28(31,32)33)29(34,35)36/h2-15,38,43H,1H3,(H,41,42).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid has a molecular weight of 623.94 g/mol, XLogP of 7.49, 8 rotatable bonds, 3 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-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]benzoic acid is sourced from PubChem (CID 87082370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).