1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid

C24H24Cl2F3NO4 — CID 57344173

About 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid

1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid (PubChem CID 57344173) has the molecular formula C24H24Cl2F3NO4 and a molecular weight of 521.38 g/mol. Its IUPAC name is 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 57344173
• Molecular Formula: C24H24Cl2F3NO4
• Molecular Weight: 521.38 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid
• SMILES: [2H]C([2H])([2H])OC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C1(C(=O)O)CCC1
• InChI: InChI=1S/C24H24Cl2F3NO4/c1-13(24(27,28)29)19(14-4-7-16(25)8-5-14)21(31)30-18-12-15(6-9-17(18)26)20(34-2)23(22(32)33)10-3-11-23/h4-9,12-13,19-20H,3,10-11H2,1-2H3,(H,30,31)(H,32,33)/t13-,19+,20?/m1/s1/i2D3
• InChIKey: DSEPREKRGMLVAZ-XYKVGQJMSA-N
• XLogP: 6.86
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid (CID 57344173) is 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid is [2H]C([2H])([2H])OC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C1(C(=O)O)CCC1.

What is the InChIKey of 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid?

The InChIKey is DSEPREKRGMLVAZ-XYKVGQJMSA-N. The full InChI is InChI=1S/C24H24Cl2F3NO4/c1-13(24(27,28)29)19(14-4-7-16(25)8-5-14)21(31)30-18-12-15(6-9-17(18)26)20(34-2)23(22(32)33)10-3-11-23/h4-9,12-13,19-20H,3,10-11H2,1-2H3,(H,30,31)(H,32,33)/t13-,19+,20?/m1/s1/i2D3.

What are the key properties of 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid?

1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 521.38 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-(trideuteriomethoxy)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 57344173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).