N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

C22H18BrF3N4O2 — CID 24818020

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18BrF3N4O2/c1-30(13-19(31)29-18-10-3-2-9-17(18)23)21(32)16-8-5-11-27-20(16)28-15-7-4-6-14(12-15)22(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,29,31)
InChIKeyMIHLXFCZUMQWQA-UHFFFAOYSA-N
MW507.31 g/mol
LogP5.32
Rot. Bonds6

About N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (PubChem CID 24818020) has the molecular formula C22H18BrF3N4O2 and a molecular weight of 507.31 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
PubChem CID24818020
Molecular FormulaC22H18BrF3N4O2
Molecular Weight507.31 g/mol
Exact Mass506.06
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18BrF3N4O2/c1-30(13-19(31)29-18-10-3-2-9-17(18)23)21(32)16-8-5-11-27-20(16)28-15-7-4-6-14(12-15)22(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,29,31)
InChIKeyMIHLXFCZUMQWQA-UHFFFAOYSA-N
XLogP5.32
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.31
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (CID 24818020) is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The InChIKey is MIHLXFCZUMQWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4O2/c1-30(13-19(31)29-18-10-3-2-9-17(18)23)21(32)16-8-5-11-27-20(16)28-15-7-4-6-14(12-15)22(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,29,31).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide has a molecular weight of 507.31 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 24818020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).