(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

C28H30FN5O3 — CID 1155710

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (PubChem CID 1155710) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 1155710
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• SMILES: Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)o1
• InChI: InChI=1S/C28H30FN5O3/c1-19-11-16-25(37-19)27(28(36)30-22-7-3-2-4-8-22)33(17-20-12-14-21(29)15-13-20)26(35)18-34-24-10-6-5-9-23(24)31-32-34/h5-6,9-16,22,27H,2-4,7-8,17-18H2,1H3,(H,30,36)/t27-/m1/s1
• InChIKey: YSFXFJHLBOIPOT-HHHXNRCGSA-N
• XLogP: 4.69
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (CID 1155710) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)o1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is YSFXFJHLBOIPOT-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-19-11-16-25(37-19)27(28(36)30-22-7-3-2-4-8-22)33(17-20-12-14-21(29)15-13-20)26(35)18-34-24-10-6-5-9-23(24)31-32-34/h5-6,9-16,22,27H,2-4,7-8,17-18H2,1H3,(H,30,36)/t27-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 503.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 1155710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).