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

C24H23F6NO3 — CID 57344073

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

1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 57344073) has the molecular formula C24H23F6NO3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 57344073
• Molecular Formula: C24H23F6NO3
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.16
• IUPAC Name: 1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-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(C(C)(F)F)cc1)C(F)(F)F
• InChI: InChI=1S/C24H23F6NO3/c1-13(24(28,29)30)19(15-4-6-16(7-5-15)22(2,26)27)20(32)31-18-11-14(3-8-17(18)25)12-23(9-10-23)21(33)34/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,31,32)(H,33,34)/t13-,19+/m1/s1
• InChIKey: WOWLRUCKRDYAII-YJYMSZOUSA-N
• XLogP: 6.27
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	6.27
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-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (CID 57344073) is 1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-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-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-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(C(C)(F)F)cc1)C(F)(F)F.

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

The InChIKey is WOWLRUCKRDYAII-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H23F6NO3/c1-13(24(28,29)30)19(15-4-6-16(7-5-15)22(2,26)27)20(32)31-18-11-14(3-8-17(18)25)12-23(9-10-23)21(33)34/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,31,32)(H,33,34)/t13-,19+/m1/s1.

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

1-[[3-[[(2S,3R)-2-[4-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 487.44 g/mol, XLogP of 6.27, 8 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-(1,1-difluoroethyl)phenyl]-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57344073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).