1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid

C22H20ClF4NO3 — CID 57344437

About 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 57344437) has the molecular formula C22H20ClF4NO3 and a molecular weight of 457.85 g/mol. Its IUPAC name is 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 57344437
• Molecular Formula: C22H20ClF4NO3
• Molecular Weight: 457.85 g/mol
• Exact Mass: 457.11
• IUPAC Name: 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@H]([C@H](C(=O)Nc1cc(CC2(C(=O)O)CC2)ccc1F)c1ccc(Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C22H20ClF4NO3/c1-12(22(25,26)27)18(14-3-5-15(23)6-4-14)19(29)28-17-10-13(2-7-16(17)24)11-21(8-9-21)20(30)31/h2-7,10,12,18H,8-9,11H2,1H3,(H,28,29)(H,30,31)/t12-,18+/m1/s1
• InChIKey: ZCSDBRYSCIMREC-XIKOKIGWSA-N
• XLogP: 5.81
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.85
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (CID 57344437) is 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid is C[C@H]([C@H](C(=O)Nc1cc(CC2(C(=O)O)CC2)ccc1F)c1ccc(Cl)cc1)C(F)(F)F.

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

The InChIKey is ZCSDBRYSCIMREC-XIKOKIGWSA-N. The full InChI is InChI=1S/C22H20ClF4NO3/c1-12(22(25,26)27)18(14-3-5-15(23)6-4-14)19(29)28-17-10-13(2-7-16(17)24)11-21(8-9-21)20(30)31/h2-7,10,12,18H,8-9,11H2,1H3,(H,28,29)(H,30,31)/t12-,18+/m1/s1.

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

1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 457.85 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57344437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).