N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide

C22H27FN2O4 — CID 140677222

About N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide

N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide (PubChem CID 140677222) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide
• PubChem CID: 140677222
• Molecular Formula: C22H27FN2O4
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.20
• IUPAC Name: N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide
• SMILES: CC1CCC([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@@H](F)[C@H]3OCC(=O)[C@H]32)CC1
• InChI: InChI=1S/C22H27FN2O4/c1-13-7-9-14(10-8-13)18(24-21(27)15-5-3-2-4-6-15)22(28)25-11-16(23)20-19(25)17(26)12-29-20/h2-6,13-14,16,18-20H,7-12H2,1H3,(H,24,27)/t13?,14?,16-,18+,19-,20-/m1/s1
• InChIKey: KLJDDHMAENWYIR-DIHSOZTESA-N
• XLogP: 2.13
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide?

The IUPAC name of N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide (CID 140677222) is N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide.

What is the SMILES notation for N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide?

The canonical SMILES for N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide is CC1CCC([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@@H](F)[C@H]3OCC(=O)[C@H]32)CC1.

What is the InChIKey of N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide?

The InChIKey is KLJDDHMAENWYIR-DIHSOZTESA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-13-7-9-14(10-8-13)18(24-21(27)15-5-3-2-4-6-15)22(28)25-11-16(23)20-19(25)17(26)12-29-20/h2-6,13-14,16,18-20H,7-12H2,1H3,(H,24,27)/t13?,14?,16-,18+,19-,20-/m1/s1.

What are the key properties of N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide?

N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide has a molecular weight of 402.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6R,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 140677222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).