2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide

C25H31F4N5O4S — CID 11952839

About 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide

2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide (PubChem CID 11952839) has the molecular formula C25H31F4N5O4S and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide
• PubChem CID: 11952839
• Molecular Formula: C25H31F4N5O4S
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.20
• IUPAC Name: 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide
• SMILES: O=C(COCc1ccc(F)cc1)NCCCCCc1csc(NC(=O)NC2CCN(C(=O)C(F)(F)F)CC2)n1
• InChI: InChI=1S/C25H31F4N5O4S/c26-18-7-5-17(6-8-18)14-38-15-21(35)30-11-3-1-2-4-20-16-39-24(32-20)33-23(37)31-19-9-12-34(13-10-19)22(36)25(27,28)29/h5-8,16,19H,1-4,9-15H2,(H,30,35)(H2,31,32,33,37)
• InChIKey: IDNRLLSUZJHIKR-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide?

The IUPAC name of 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide (CID 11952839) is 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide?

The canonical SMILES for 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide is O=C(COCc1ccc(F)cc1)NCCCCCc1csc(NC(=O)NC2CCN(C(=O)C(F)(F)F)CC2)n1.

What is the InChIKey of 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide?

The InChIKey is IDNRLLSUZJHIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N5O4S/c26-18-7-5-17(6-8-18)14-38-15-21(35)30-11-3-1-2-4-20-16-39-24(32-20)33-23(37)31-19-9-12-34(13-10-19)22(36)25(27,28)29/h5-8,16,19H,1-4,9-15H2,(H,30,35)(H2,31,32,33,37).

What are the key properties of 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide?

2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide has a molecular weight of 573.61 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methoxy]-N-[5-[2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]pentyl]acetamide is sourced from PubChem (CID 11952839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).