6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid

C25H23ClF3N3O2 — CID 155133875

IUPAC6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Nc2cc(Nc3ccc(C4CCCCC4)cc3Cl)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H23ClF3N3O2/c26-20-11-16(15-5-2-1-3-6-15)9-10-21(20)30-18-12-17(25(27,28)29)13-19(14-18)31-23-8-4-7-22(32-23)24(33)34/h4,7-15,30H,1-3,5-6H2,(H,31,32)(H,33,34)
InChIKeyOVKCRVFORHKTFQ-UHFFFAOYSA-N
MW489.93 g/mol
LogP7.99
Rot. Bonds6

About 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid

6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid (PubChem CID 155133875) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid
PubChem CID155133875
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Nc2cc(Nc3ccc(C4CCCCC4)cc3Cl)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H23ClF3N3O2/c26-20-11-16(15-5-2-1-3-6-15)9-10-21(20)30-18-12-17(25(27,28)29)13-19(14-18)31-23-8-4-7-22(32-23)24(33)34/h4,7-15,30H,1-3,5-6H2,(H,31,32)(H,33,34)
InChIKeyOVKCRVFORHKTFQ-UHFFFAOYSA-N
XLogP7.99
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid (CID 155133875) is 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid is O=C(O)c1cccc(Nc2cc(Nc3ccc(C4CCCCC4)cc3Cl)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid?
The InChIKey is OVKCRVFORHKTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-20-11-16(15-5-2-1-3-6-15)9-10-21(20)30-18-12-17(25(27,28)29)13-19(14-18)31-23-8-4-7-22(32-23)24(33)34/h4,7-15,30H,1-3,5-6H2,(H,31,32)(H,33,34).
What are the key properties of 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid?
6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid has a molecular weight of 489.93 g/mol, XLogP of 7.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid is sourced from PubChem (CID 155133875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).