(2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide

C26H28F4N2O — CID 149053474

About (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide

(2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide (PubChem CID 149053474) has the molecular formula C26H28F4N2O and a molecular weight of 460.52 g/mol. Its IUPAC name is (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide
• PubChem CID: 149053474
• Molecular Formula: C26H28F4N2O
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.21
• IUPAC Name: (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide
• SMILES: CNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cc(C)ccc1F)C1=CCCC=C1
• InChI: InChI=1S/C26H28F4N2O/c1-17-8-14-22(27)21(16-17)23(15-11-18-9-12-20(13-10-18)26(28,29)30)32-24(25(33)31-2)19-6-4-3-5-7-19/h4,6-10,12-14,16,23-24,32H,3,5,11,15H2,1-2H3,(H,31,33)/t23-,24+/m0/s1
• InChIKey: QKGOURDOMKRWML-BJKOFHAPSA-N
• XLogP: 5.81
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide?

The IUPAC name of (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide (CID 149053474) is (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide.

What is the SMILES notation for (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide?

The canonical SMILES for (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide is CNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cc(C)ccc1F)C1=CCCC=C1.

What is the InChIKey of (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide?

The InChIKey is QKGOURDOMKRWML-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H28F4N2O/c1-17-8-14-22(27)21(16-17)23(15-11-18-9-12-20(13-10-18)26(28,29)30)32-24(25(33)31-2)19-6-4-3-5-7-19/h4,6-10,12-14,16,23-24,32H,3,5,11,15H2,1-2H3,(H,31,33)/t23-,24+/m0/s1.

What are the key properties of (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide?

(2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide has a molecular weight of 460.52 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexa-1,5-dien-1-yl-2-[[(1S)-1-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methylacetamide is sourced from PubChem (CID 149053474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).