2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C28H29FN4O4 — CID 93109943

About 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 93109943) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 93109943
• Molecular Formula: C28H29FN4O4
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C[C@@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)o1
• InChI: InChI=1S/C28H29FN4O4/c1-20-4-13-26(37-20)18-32(16-22-5-9-23(29)10-6-22)27(34)19-33(17-25-3-2-14-36-25)28(35)31-24-11-7-21(15-30)8-12-24/h4-13,25H,2-3,14,16-19H2,1H3,(H,31,35)/t25-/m0/s1
• InChIKey: PTYUCLIDXYGEBR-VWLOTQADSA-N
• XLogP: 4.84
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 93109943) is 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C[C@@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)o1.

What is the InChIKey of 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is PTYUCLIDXYGEBR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-20-4-13-26(37-20)18-32(16-22-5-9-23(29)10-6-22)27(34)19-33(17-25-3-2-14-36-25)28(35)31-24-11-7-21(15-30)8-12-24/h4-13,25H,2-3,14,16-19H2,1H3,(H,31,35)/t25-/m0/s1.

What are the key properties of 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 93109943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).