(2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C20H17ClFN3O2 — CID 25351458

About (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 25351458) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 25351458
• Molecular Formula: C20H17ClFN3O2
• Molecular Weight: 385.83 g/mol
• Exact Mass: 385.10
• IUPAC Name: (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• SMILES: Cn1ccnc1[C@@H](NC(=O)[C@@H]1Cc2cc(Cl)ccc2O1)c1ccccc1F
• InChI: InChI=1S/C20H17ClFN3O2/c1-25-9-8-23-19(25)18(14-4-2-3-5-15(14)22)24-20(26)17-11-12-10-13(21)6-7-16(12)27-17/h2-10,17-18H,11H2,1H3,(H,24,26)/t17-,18-/m0/s1
• InChIKey: ZMKNUJSBPOSRSC-ROUUACIJSA-N
• XLogP: 3.42
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.83
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 25351458) is (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is Cn1ccnc1[C@@H](NC(=O)[C@@H]1Cc2cc(Cl)ccc2O1)c1ccccc1F.

What is the InChIKey of (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is ZMKNUJSBPOSRSC-ROUUACIJSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c1-25-9-8-23-19(25)18(14-4-2-3-5-15(14)22)24-20(26)17-11-12-10-13(21)6-7-16(12)27-17/h2-10,17-18H,11H2,1H3,(H,24,26)/t17-,18-/m0/s1.

What are the key properties of (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

(2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 385.83 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 25351458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).