[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C25H23ClF3N2O+ — CID 2433602

About [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 2433602) has the molecular formula C25H23ClF3N2O+ and a molecular weight of 459.92 g/mol. Its IUPAC name is [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

• Compound Name: [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
• PubChem CID: 2433602
• Molecular Formula: C25H23ClF3N2O+
• Molecular Weight: 459.92 g/mol
• Exact Mass: 459.14
• IUPAC Name: [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]([NH2+][C@@H]1CCCc2ccccc21)c1ccccc1
• InChI: InChI=1S/C25H22ClF3N2O/c26-20-14-13-18(25(27,28)29)15-22(20)31-24(32)23(17-8-2-1-3-9-17)30-21-12-6-10-16-7-4-5-11-19(16)21/h1-5,7-9,11,13-15,21,23,30H,6,10,12H2,(H,31,32)/p+1/t21-,23-/m1/s1
• InChIKey: HLELGMGGZFAHET-FYYLOGMGSA-O
• XLogP: 5.68
• TPSA: 45.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.92
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?

The IUPAC name of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 2433602) is [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

What is the SMILES notation for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?

The canonical SMILES for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]([NH2+][C@@H]1CCCc2ccccc21)c1ccccc1.

What is the InChIKey of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?

The InChIKey is HLELGMGGZFAHET-FYYLOGMGSA-O. The full InChI is InChI=1S/C25H22ClF3N2O/c26-20-14-13-18(25(27,28)29)15-22(20)31-24(32)23(17-8-2-1-3-9-17)30-21-12-6-10-16-7-4-5-11-19(16)21/h1-5,7-9,11,13-15,21,23,30H,6,10,12H2,(H,31,32)/p+1/t21-,23-/m1/s1.

What are the key properties of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?

[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 459.92 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 2433602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).