1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C25H27F4NO3 — CID 57338824

About 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 57338824) has the molecular formula C25H27F4NO3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 57338824
• Molecular Formula: C25H27F4NO3
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.19
• IUPAC Name: 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)c1ccc([C@@H](C(=O)Nc2cc(CC3(C(=O)O)CC3)ccc2F)[C@@H](C)C(F)(F)F)cc1
• InChI: InChI=1S/C25H27F4NO3/c1-14(2)17-5-7-18(8-6-17)21(15(3)25(27,28)29)22(31)30-20-12-16(4-9-19(20)26)13-24(10-11-24)23(32)33/h4-9,12,14-15,21H,10-11,13H2,1-3H3,(H,30,31)(H,32,33)/t15-,21+/m1/s1
• InChIKey: VJZBXVZVQMOQLC-VFNWGFHPSA-N
• XLogP: 6.28
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 57338824) is 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is CC(C)c1ccc([C@@H](C(=O)Nc2cc(CC3(C(=O)O)CC3)ccc2F)[C@@H](C)C(F)(F)F)cc1.

What is the InChIKey of 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is VJZBXVZVQMOQLC-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H27F4NO3/c1-14(2)17-5-7-18(8-6-17)21(15(3)25(27,28)29)22(31)30-20-12-16(4-9-19(20)26)13-24(10-11-24)23(32)33/h4-9,12,14-15,21H,10-11,13H2,1-3H3,(H,30,31)(H,32,33)/t15-,21+/m1/s1.

What are the key properties of 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?

1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 465.49 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-fluoro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57338824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).