N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide

C23H21ClF3N3O2 — CID 16563136

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide (PubChem CID 16563136) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
• PubChem CID: 16563136
• Molecular Formula: C23H21ClF3N3O2
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.13
• IUPAC Name: N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
• SMILES: CC(C)c1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2n1
• InChI: InChI=1S/C23H21ClF3N3O2/c1-13(2)20-11-16(15-6-4-5-7-19(15)29-20)22(32)30(3)12-21(31)28-14-8-9-18(24)17(10-14)23(25,26)27/h4-11,13H,12H2,1-3H3,(H,28,31)
• InChIKey: SOVBBSPHNLEPJJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.89
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide?

The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide (CID 16563136) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide is CC(C)c1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2n1.

What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide?

The InChIKey is SOVBBSPHNLEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c1-13(2)20-11-16(15-6-4-5-7-19(15)29-20)22(32)30(3)12-21(31)28-14-8-9-18(24)17(10-14)23(25,26)27/h4-11,13H,12H2,1-3H3,(H,28,31).

What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide?

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide has a molecular weight of 463.89 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 16563136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).