2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

C23H29FN2OS — CID 125044021

About 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 125044021) has the molecular formula C23H29FN2OS and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
• PubChem CID: 125044021
• Molecular Formula: C23H29FN2OS
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.20
• IUPAC Name: 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
• SMILES: C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)CSCc3ccc(F)cc3)cc2)C1
• InChI: InChI=1S/C23H29FN2OS/c1-17-4-3-13-26(14-17)22-11-7-20(8-12-22)18(2)25-23(27)16-28-15-19-5-9-21(24)10-6-19/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,25,27)/t17-,18+/m0/s1
• InChIKey: PIPJLPMPFMHREN-ZWKOTPCHSA-N
• XLogP: 5.17
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?

The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (CID 125044021) is 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?

The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)CSCc3ccc(F)cc3)cc2)C1.

What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?

The InChIKey is PIPJLPMPFMHREN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H29FN2OS/c1-17-4-3-13-26(14-17)22-11-7-20(8-12-22)18(2)25-23(27)16-28-15-19-5-9-21(24)10-6-19/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,25,27)/t17-,18+/m0/s1.

What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?

2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 400.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 125044021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).