4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C19H16Cl2N2O3 — CID 86646917

IUPAC4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)ccc1C1=CCN(C(=O)O)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H16Cl2N2O3/c20-14-3-1-2-13(10-14)18(24)22-17-11-15(21)4-5-16(17)12-6-8-23(9-7-12)19(25)26/h1-6,10-11H,7-9H2,(H,22,24)(H,25,26)
InChIKeyIDYQSJIAGISKQP-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.01
Rot. Bonds3

About 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 86646917) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID86646917
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)ccc1C1=CCN(C(=O)O)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H16Cl2N2O3/c20-14-3-1-2-13(10-14)18(24)22-17-11-15(21)4-5-16(17)12-6-8-23(9-7-12)19(25)26/h1-6,10-11H,7-9H2,(H,22,24)(H,25,26)
InChIKeyIDYQSJIAGISKQP-UHFFFAOYSA-N
XLogP5.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 86646917) is 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(Nc1cc(Cl)ccc1C1=CCN(C(=O)O)CC1)c1cccc(Cl)c1.
What is the InChIKey of 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is IDYQSJIAGISKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c20-14-3-1-2-13(10-14)18(24)22-17-11-15(21)4-5-16(17)12-6-8-23(9-7-12)19(25)26/h1-6,10-11H,7-9H2,(H,22,24)(H,25,26).
What are the key properties of 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 391.25 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[(3-chlorobenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 86646917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).