1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid

C22H18Cl3F4NO3 — CID 88548604

About 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid

1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 88548604) has the molecular formula C22H18Cl3F4NO3 and a molecular weight of 526.74 g/mol. Its IUPAC name is 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 88548604
• Molecular Formula: C22H18Cl3F4NO3
• Molecular Weight: 526.74 g/mol
• Exact Mass: 525.03
• IUPAC Name: 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@H]([C@H](C(=O)Nc1c(Cl)cc(Cl)c(CC2(C(=O)O)CC2)c1F)c1ccc(Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C22H18Cl3F4NO3/c1-10(22(27,28)29)16(11-2-4-12(23)5-3-11)19(31)30-18-15(25)8-14(24)13(17(18)26)9-21(6-7-21)20(32)33/h2-5,8,10,16H,6-7,9H2,1H3,(H,30,31)(H,32,33)/t10-,16+/m1/s1
• InChIKey: VCJZMEJMTGPKOR-HWPZZCPQSA-N
• XLogP: 7.11
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.74
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (CID 88548604) is 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid is C[C@H]([C@H](C(=O)Nc1c(Cl)cc(Cl)c(CC2(C(=O)O)CC2)c1F)c1ccc(Cl)cc1)C(F)(F)F.

What is the InChIKey of 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is VCJZMEJMTGPKOR-HWPZZCPQSA-N. The full InChI is InChI=1S/C22H18Cl3F4NO3/c1-10(22(27,28)29)16(11-2-4-12(23)5-3-11)19(31)30-18-15(25)8-14(24)13(17(18)26)9-21(6-7-21)20(32)33/h2-5,8,10,16H,6-7,9H2,1H3,(H,30,31)(H,32,33)/t10-,16+/m1/s1.

What are the key properties of 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 526.74 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4,6-dichloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-fluorophenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 88548604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).