3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid

C23H21ClN2O3 — CID 162657738

IUPAC3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccccc3)nc2C(=O)O)cc1
InChIInChI=1S/C23H21ClN2O3/c1-23(2,3)16-11-9-15(10-12-16)21(27)25-18-13-17(24)19(26-20(18)22(28)29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,27)(H,28,29)
InChIKeyGTAAECNAGOJTLI-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.65
Rot. Bonds4

About 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid

3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid (PubChem CID 162657738) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid
PubChem CID162657738
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccccc3)nc2C(=O)O)cc1
InChIInChI=1S/C23H21ClN2O3/c1-23(2,3)16-11-9-15(10-12-16)21(27)25-18-13-17(24)19(26-20(18)22(28)29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,27)(H,28,29)
InChIKeyGTAAECNAGOJTLI-UHFFFAOYSA-N
XLogP5.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4'-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorobiphenyl-4-yl)acetic acid
CID 49847173
2-[4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]phenyl]acetic acid
CID 57992180
3-[[6-(3-Chlorophenyl)-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 118174960
Sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate
CID 162643752
3-[(4-Tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid
CID 162643753
Methyl 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate
CID 162644970
(2S)-2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3-chlorophenyl]propanoic acid
CID 49846142
2-(4'-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)-2,2'-dichlorobiphenyl-4-yl)acetic acid
CID 59627683
3-[(6-Chloropyridine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 60142487
6-Bromo-3-[(4-tert-butylbenzoyl)amino]pyridine-2-carboxylic acid
CID 162653119
6-Bromo-3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid
CID 162659378
3-[(4-Tert-butylbenzoyl)amino]pyridine-2-carboxylic acid
CID 162669878

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid?
The IUPAC name of 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid (CID 162657738) is 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccccc3)nc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid?
The InChIKey is GTAAECNAGOJTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-23(2,3)16-11-9-15(10-12-16)21(27)25-18-13-17(24)19(26-20(18)22(28)29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid?
3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid has a molecular weight of 408.89 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylbenzoyl)amino]-5-chloro-6-phenylpyridine-2-carboxylic acid is sourced from PubChem (CID 162657738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).