N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide

C36H44FN3O7 — CID 88584299

About N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide

N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide (PubChem CID 88584299) has the molecular formula C36H44FN3O7 and a molecular weight of 649.76 g/mol. Its IUPAC name is N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 88584299
• Molecular Formula: C36H44FN3O7
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.32
• IUPAC Name: N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide
• SMILES: CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(C)c(NC(=O)c4coc5ccccc45)cc3F)C2)C[C@H]1OC
• InChI: InChI=1S/C36H44FN3O7/c1-22-12-24(30(37)15-31(22)38-36(43)29-21-47-32-7-5-4-6-28(29)32)13-35(42)40-16-25(39-17-33(44-2)34(18-39)45-3)14-26(40)20-46-27-10-8-23(19-41)9-11-27/h4-7,12,15,19,21,23,25-27,33-34H,8-11,13-14,16-18,20H2,1-3H3,(H,38,43)/t23?,25-,26-,27?,33-,34+/m0/s1
• InChIKey: HUBHMXDOUJMNEA-ULDPIWQPSA-N
• XLogP: 4.76
• TPSA: 110.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide (CID 88584299) is N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide is CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(C)c(NC(=O)c4coc5ccccc45)cc3F)C2)C[C@H]1OC.

What is the InChIKey of N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide?

The InChIKey is HUBHMXDOUJMNEA-ULDPIWQPSA-N. The full InChI is InChI=1S/C36H44FN3O7/c1-22-12-24(30(37)15-31(22)38-36(43)29-21-47-32-7-5-4-6-28(29)32)13-35(42)40-16-25(39-17-33(44-2)34(18-39)45-3)14-26(40)20-46-27-10-8-23(19-41)9-11-27/h4-7,12,15,19,21,23,25-27,33-34H,8-11,13-14,16-18,20H2,1-3H3,(H,38,43)/t23?,25-,26-,27?,33-,34+/m0/s1.

What are the key properties of N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide?

N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide has a molecular weight of 649.76 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 88584299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).