ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C28H37FN4O4S — CID 98420334

About ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 98420334) has the molecular formula C28H37FN4O4S and a molecular weight of 544.69 g/mol. Its IUPAC name is ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
• PubChem CID: 98420334
• Molecular Formula: C28H37FN4O4S
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.25
• IUPAC Name: ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)CC1
• InChI: InChI=1S/C28H37FN4O4S/c1-3-36-27(35)20-10-12-32(13-11-20)26(34)17-38-28-31-30-25(16-37-24-7-5-4-6-23(24)29)33(28)18(2)22-15-19-8-9-21(22)14-19/h4-7,18-22H,3,8-17H2,1-2H3/t18-,19+,21+,22+/m0/s1
• InChIKey: XKGQIZIIMDQNSS-YVNJGZBMSA-N
• XLogP: 4.89
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 98420334) is ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)CC1.

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

The InChIKey is XKGQIZIIMDQNSS-YVNJGZBMSA-N. The full InChI is InChI=1S/C28H37FN4O4S/c1-3-36-27(35)20-10-12-32(13-11-20)26(34)17-38-28-31-30-25(16-37-24-7-5-4-6-23(24)29)33(28)18(2)22-15-19-8-9-21(22)14-19/h4-7,18-22H,3,8-17H2,1-2H3/t18-,19+,21+,22+/m0/s1.

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

ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 544.69 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 98420334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).