2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide

C26H30FN5O3S — CID 139906045

About 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide

2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide (PubChem CID 139906045) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide
• PubChem CID: 139906045
• Molecular Formula: C26H30FN5O3S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide
• SMILES: C[C@H](NC(=O)c1cc(OC[C@@H]2C[C@H](S)CN2)ccc1CCc1ccc(F)cc1)C(=O)Cn1ccnn1
• InChI: InChI=1S/C26H30FN5O3S/c1-17(25(33)15-32-11-10-29-31-32)30-26(34)24-13-22(35-16-21-12-23(36)14-28-21)9-6-19(24)5-2-18-3-7-20(27)8-4-18/h3-4,6-11,13,17,21,23,28,36H,2,5,12,14-16H2,1H3,(H,30,34)/t17-,21-,23-/m0/s1
• InChIKey: FKDDPESDWFZUFF-HYVJGQCMSA-N
• XLogP: 2.63
• TPSA: 98.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide?

The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide (CID 139906045) is 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide.

What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide?

The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide is C[C@H](NC(=O)c1cc(OC[C@@H]2C[C@H](S)CN2)ccc1CCc1ccc(F)cc1)C(=O)Cn1ccnn1.

What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide?

The InChIKey is FKDDPESDWFZUFF-HYVJGQCMSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-17(25(33)15-32-11-10-29-31-32)30-26(34)24-13-22(35-16-21-12-23(36)14-28-21)9-6-19(24)5-2-18-3-7-20(27)8-4-18/h3-4,6-11,13,17,21,23,28,36H,2,5,12,14-16H2,1H3,(H,30,34)/t17-,21-,23-/m0/s1.

What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide?

2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide has a molecular weight of 511.62 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)ethyl]-N-[(2S)-3-oxo-4-(triazol-1-yl)butan-2-yl]-5-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methoxy]benzamide is sourced from PubChem (CID 139906045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).