(2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide

C24H32FN5O3S — CID 98275890

About (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide

(2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 98275890) has the molecular formula C24H32FN5O3S and a molecular weight of 489.62 g/mol. Its IUPAC name is (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
• PubChem CID: 98275890
• Molecular Formula: C24H32FN5O3S
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.22
• IUPAC Name: (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
• SMILES: CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
• InChI: InChI=1S/C24H32FN5O3S/c1-4-26-23(32)27-22(31)15(3)34-24-29-28-21(13-33-20-8-6-5-7-19(20)25)30(24)14(2)18-12-16-9-10-17(18)11-16/h5-8,14-18H,4,9-13H2,1-3H3,(H2,26,27,31,32)/t14-,15+,16+,17+,18-/m0/s1
• InChIKey: FBYLDESKLDRYKD-TZNCUMHOSA-N
• XLogP: 4.32
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?

The IUPAC name of (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 98275890) is (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.

What is the SMILES notation for (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?

The canonical SMILES for (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2.

What is the InChIKey of (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?

The InChIKey is FBYLDESKLDRYKD-TZNCUMHOSA-N. The full InChI is InChI=1S/C24H32FN5O3S/c1-4-26-23(32)27-22(31)15(3)34-24-29-28-21(13-33-20-8-6-5-7-19(20)25)30(24)14(2)18-12-16-9-10-17(18)11-16/h5-8,14-18H,4,9-13H2,1-3H3,(H2,26,27,31,32)/t14-,15+,16+,17+,18-/m0/s1.

What are the key properties of (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?

(2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 489.62 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 98275890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).