6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid

C20H14Cl2N2O3 — CID 130289282

IUPAC6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)nc1
InChIInChI=1S/C20H14Cl2N2O3/c21-15-8-6-13(10-16(15)22)19(25)24-18(12-4-2-1-3-5-12)17-9-7-14(11-23-17)20(26)27/h1-11,18H,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyCGCNIQSKBJICGJ-SFHVURJKSA-N
MW401.25 g/mol
LogP4.61
Rot. Bonds5

About 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid

6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid (PubChem CID 130289282) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid
PubChem CID130289282
Molecular FormulaC20H14Cl2N2O3
Molecular Weight401.25 g/mol
Exact Mass400.04
IUPAC Name6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)nc1
InChIInChI=1S/C20H14Cl2N2O3/c21-15-8-6-13(10-16(15)22)19(25)24-18(12-4-2-1-3-5-12)17-9-7-14(11-23-17)20(26)27/h1-11,18H,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyCGCNIQSKBJICGJ-SFHVURJKSA-N
XLogP4.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid (CID 130289282) is 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid is O=C(O)c1ccc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)nc1.
What is the InChIKey of 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid?
The InChIKey is CGCNIQSKBJICGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-15-8-6-13(10-16(15)22)19(25)24-18(12-4-2-1-3-5-12)17-9-7-14(11-23-17)20(26)27/h1-11,18H,(H,24,25)(H,26,27)/t18-/m0/s1.
What are the key properties of 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid?
6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid has a molecular weight of 401.25 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-[(3,4-dichlorobenzoyl)amino]-phenylmethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 130289282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).