4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid

C16H12Cl3FN2O3 — CID 68810468

IUPAC4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid
SMILESCC(=O)Nc1cc(-c2ccc(Cl)c(C(C)F)c2Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C16H12Cl3FN2O3/c1-6(20)12-9(17)4-3-8(13(12)18)10-5-11(21-7(2)23)14(19)15(22-10)16(24)25/h3-6H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyMVGGUWKLRVZQKK-UHFFFAOYSA-N
MW405.64 g/mol
LogP5.40
Rot. Bonds4

About 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid

4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid (PubChem CID 68810468) has the molecular formula C16H12Cl3FN2O3 and a molecular weight of 405.64 g/mol. Its IUPAC name is 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid
PubChem CID68810468
Molecular FormulaC16H12Cl3FN2O3
Molecular Weight405.64 g/mol
Exact Mass403.99
IUPAC Name4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid
SMILESCC(=O)Nc1cc(-c2ccc(Cl)c(C(C)F)c2Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C16H12Cl3FN2O3/c1-6(20)12-9(17)4-3-8(13(12)18)10-5-11(21-7(2)23)14(19)15(22-10)16(24)25/h3-6H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyMVGGUWKLRVZQKK-UHFFFAOYSA-N
XLogP5.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.64
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid (CID 68810468) is 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid is CC(=O)Nc1cc(-c2ccc(Cl)c(C(C)F)c2Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid?
The InChIKey is MVGGUWKLRVZQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3FN2O3/c1-6(20)12-9(17)4-3-8(13(12)18)10-5-11(21-7(2)23)14(19)15(22-10)16(24)25/h3-6H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid?
4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 405.64 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 68810468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).