[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate

C28H26ClFN2O3 — CID 25032433

About [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate (PubChem CID 25032433) has the molecular formula C28H26ClFN2O3 and a molecular weight of 492.98 g/mol. Its IUPAC name is [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
• PubChem CID: 25032433
• Molecular Formula: C28H26ClFN2O3
• Molecular Weight: 492.98 g/mol
• Exact Mass: 492.16
• IUPAC Name: [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
• SMILES: C[C@H](NC(=O)C(C)(C)OC(=O)c1ccccc1F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C28H26ClFN2O3/c1-18(32-27(34)28(2,3)35-26(33)23-9-4-5-10-25(23)30)24(16-19-11-13-22(29)14-12-19)21-8-6-7-20(15-21)17-31/h4-15,18,24H,16H2,1-3H3,(H,32,34)/t18-,24+/m0/s1
• InChIKey: NZTRJHXGJOFOKV-MHECFPHRSA-N
• XLogP: 5.82
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.98
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate?

The IUPAC name of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate (CID 25032433) is [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate.

What is the SMILES notation for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate?

The canonical SMILES for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate is C[C@H](NC(=O)C(C)(C)OC(=O)c1ccccc1F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

What is the InChIKey of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate?

The InChIKey is NZTRJHXGJOFOKV-MHECFPHRSA-N. The full InChI is InChI=1S/C28H26ClFN2O3/c1-18(32-27(34)28(2,3)35-26(33)23-9-4-5-10-25(23)30)24(16-19-11-13-22(29)14-12-19)21-8-6-7-20(15-21)17-31/h4-15,18,24H,16H2,1-3H3,(H,32,34)/t18-,24+/m0/s1.

What are the key properties of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate?

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate has a molecular weight of 492.98 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 25032433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).