[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium

C18H18ClF3N3O2+ — CID 9357576

About [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium

[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium (PubChem CID 9357576) has the molecular formula C18H18ClF3N3O2+ and a molecular weight of 400.81 g/mol. Its IUPAC name is [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium
• PubChem CID: 9357576
• Molecular Formula: C18H18ClF3N3O2+
• Molecular Weight: 400.81 g/mol
• Exact Mass: 400.10
• IUPAC Name: [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium
• SMILES: CNC(=O)C[NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H17ClF3N3O2/c1-23-15(26)10-24-16(11-5-3-2-4-6-11)17(27)25-14-8-7-12(19)9-13(14)18(20,21)22/h2-9,16,24H,10H2,1H3,(H,23,26)(H,25,27)/p+1/t16-/m1/s1
• InChIKey: SWRYPSGTNDOSNW-MRXNPFEDSA-O
• XLogP: 2.35
• TPSA: 74.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.81
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium?

The IUPAC name of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium (CID 9357576) is [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium.

What is the SMILES notation for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium?

The canonical SMILES for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium is CNC(=O)C[NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1.

What is the InChIKey of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium?

The InChIKey is SWRYPSGTNDOSNW-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-23-15(26)10-24-16(11-5-3-2-4-6-11)17(27)25-14-8-7-12(19)9-13(14)18(20,21)22/h2-9,16,24H,10H2,1H3,(H,23,26)(H,25,27)/p+1/t16-/m1/s1.

What are the key properties of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium?

[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium has a molecular weight of 400.81 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 9357576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).