[(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate

C25H31F3N4O5 — CID 163509970

About [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate

[(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate (PubChem CID 163509970) has the molecular formula C25H31F3N4O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate.

Molecular Properties

• Compound Name: [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate
• PubChem CID: 163509970
• Molecular Formula: C25H31F3N4O5
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.22
• IUPAC Name: [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate
• SMILES: CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](OC=O)C3)c(C(F)(F)F)n2)ncn1C)C1CCCC1
• InChI: InChI=1S/C25H31F3N4O5/c1-31-14-29-22(20(31)13-35-24(34)32(2)16-6-3-4-7-16)19-10-11-21(23(30-19)25(26,27)28)37-18-9-5-8-17(12-18)36-15-33/h10-11,14-18H,3-9,12-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: KRIOTAHBSMBKSC-ROUUACIJSA-N
• XLogP: 4.87
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate?

The IUPAC name of [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate (CID 163509970) is [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate.

What is the SMILES notation for [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate?

The canonical SMILES for [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate is CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](OC=O)C3)c(C(F)(F)F)n2)ncn1C)C1CCCC1.

What is the InChIKey of [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate?

The InChIKey is KRIOTAHBSMBKSC-ROUUACIJSA-N. The full InChI is InChI=1S/C25H31F3N4O5/c1-31-14-29-22(20(31)13-35-24(34)32(2)16-6-3-4-7-16)19-10-11-21(23(30-19)25(26,27)28)37-18-9-5-8-17(12-18)36-15-33/h10-11,14-18H,3-9,12-13H2,1-2H3/t17-,18-/m0/s1.

What are the key properties of [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate?

[(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate has a molecular weight of 524.54 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate is sourced from PubChem (CID 163509970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).