5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid

C23H13F6N3O2 — CID 58645547

IUPAC5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2ccc3c(Nc4ccc(C(F)(F)F)cc4)ccnc3c2)n1
InChIInChI=1S/C23H13F6N3O2/c24-22(25,26)13-2-4-14(5-3-13)31-17-9-10-30-19-11-12(1-6-15(17)19)20-16(23(27,28)29)7-8-18(32-20)21(33)34/h1-11H,(H,30,31)(H,33,34)
InChIKeyHTWPBUCBQYASBV-UHFFFAOYSA-N
MW477.36 g/mol
LogP6.78
Rot. Bonds4

About 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid

5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid (PubChem CID 58645547) has the molecular formula C23H13F6N3O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid
PubChem CID58645547
Molecular FormulaC23H13F6N3O2
Molecular Weight477.36 g/mol
Exact Mass477.09
IUPAC Name5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2ccc3c(Nc4ccc(C(F)(F)F)cc4)ccnc3c2)n1
InChIInChI=1S/C23H13F6N3O2/c24-22(25,26)13-2-4-14(5-3-13)31-17-9-10-30-19-11-12(1-6-15(17)19)20-16(23(27,28)29)7-8-18(32-20)21(33)34/h1-11H,(H,30,31)(H,33,34)
InChIKeyHTWPBUCBQYASBV-UHFFFAOYSA-N
XLogP6.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid (CID 58645547) is 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)c(-c2ccc3c(Nc4ccc(C(F)(F)F)cc4)ccnc3c2)n1.
What is the InChIKey of 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid?
The InChIKey is HTWPBUCBQYASBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6N3O2/c24-22(25,26)13-2-4-14(5-3-13)31-17-9-10-30-19-11-12(1-6-15(17)19)20-16(23(27,28)29)7-8-18(32-20)21(33)34/h1-11H,(H,30,31)(H,33,34).
What are the key properties of 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid?
5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 477.36 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58645547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).