(2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid

C26H22ClF3N2O3 — CID 56996237

About (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid

(2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid (PubChem CID 56996237) has the molecular formula C26H22ClF3N2O3 and a molecular weight of 502.92 g/mol. Its IUPAC name is (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid
• PubChem CID: 56996237
• Molecular Formula: C26H22ClF3N2O3
• Molecular Weight: 502.92 g/mol
• Exact Mass: 502.13
• IUPAC Name: (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid
• SMILES: CC(C)([C@H](C#N)c1cccc(Oc2ccccc2)c1)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O
• InChI: InChI=1S/C26H22ClF3N2O3/c1-25(2,23(24(33)34)32-22-12-11-17(14-21(22)27)26(28,29)30)20(15-31)16-7-6-10-19(13-16)35-18-8-4-3-5-9-18/h3-14,20,23,32H,1-2H3,(H,33,34)/t20-,23+/m1/s1
• InChIKey: FLJDYWIZGIJHCF-OFNKIYASSA-N
• XLogP: 7.35
• TPSA: 82.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.92
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid?

The IUPAC name of (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid (CID 56996237) is (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid.

What is the SMILES notation for (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid?

The canonical SMILES for (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid is CC(C)([C@H](C#N)c1cccc(Oc2ccccc2)c1)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O.

What is the InChIKey of (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid?

The InChIKey is FLJDYWIZGIJHCF-OFNKIYASSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3/c1-25(2,23(24(33)34)32-22-12-11-17(14-21(22)27)26(28,29)30)20(15-31)16-7-6-10-19(13-16)35-18-8-4-3-5-9-18/h3-14,20,23,32H,1-2H3,(H,33,34)/t20-,23+/m1/s1.

What are the key properties of (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid?

(2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid has a molecular weight of 502.92 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-[2-chloro-4-(trifluoromethyl)anilino]-4-cyano-3,3-dimethyl-4-(3-phenoxyphenyl)butanoic acid is sourced from PubChem (CID 56996237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).