1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid

C22H22ClF4NO3 — CID 163501229

About 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 163501229) has the molecular formula C22H22ClF4NO3 and a molecular weight of 459.87 g/mol. Its IUPAC name is 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 163501229
• Molecular Formula: C22H22ClF4NO3
• Molecular Weight: 459.87 g/mol
• Exact Mass: 459.12
• IUPAC Name: 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-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)C1=CCC(Cl)C=C1)C(F)(F)F
• InChI: InChI=1S/C22H22ClF4NO3/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/h2-5,7,10,12,15,18H,6,8-9,11H2,1H3,(H,28,29)(H,30,31)/t12-,15?,18+/m1/s1
• InChIKey: CUXJGWKQIYRCAX-YOAWFHMFSA-N
• XLogP: 5.48
• 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	459.87
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (CID 163501229) is 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-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-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-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)C1=CCC(Cl)C=C1)C(F)(F)F.

What is the InChIKey of 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is CUXJGWKQIYRCAX-YOAWFHMFSA-N. The full InChI is InChI=1S/C22H22ClF4NO3/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/h2-5,7,10,12,15,18H,6,8-9,11H2,1H3,(H,28,29)(H,30,31)/t12-,15?,18+/m1/s1.

What are the key properties of 1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 459.87 g/mol, XLogP of 5.48, 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-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163501229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).