1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one

C26H27FN2O4 — CID 159740132

About 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one

1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one (PubChem CID 159740132) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one
• PubChem CID: 159740132
• Molecular Formula: C26H27FN2O4
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.20
• IUPAC Name: 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one
• SMILES: O=C(CCc1ncc[nH]1)c1cc([C@@H]2CCCC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
• InChI: InChI=1S/C26H27FN2O4/c27-22-7-5-17(13-21(22)23(30)8-10-26-28-11-12-29-26)20-4-2-1-3-18(20)15-31-19-6-9-24-25(14-19)33-16-32-24/h5-7,9,11-14,18,20H,1-4,8,10,15-16H2,(H,28,29)/t18-,20-/m0/s1
• InChIKey: NCISXITZRXWFMA-ICSRJNTNSA-N
• XLogP: 5.45
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one?

The IUPAC name of 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one (CID 159740132) is 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one.

What is the SMILES notation for 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one?

The canonical SMILES for 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one is O=C(CCc1ncc[nH]1)c1cc([C@@H]2CCCC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.

What is the InChIKey of 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one?

The InChIKey is NCISXITZRXWFMA-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H27FN2O4/c27-22-7-5-17(13-21(22)23(30)8-10-26-28-11-12-29-26)20-4-2-1-3-18(20)15-31-19-6-9-24-25(14-19)33-16-32-24/h5-7,9,11-14,18,20H,1-4,8,10,15-16H2,(H,28,29)/t18-,20-/m0/s1.

What are the key properties of 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one?

1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one has a molecular weight of 450.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one is sourced from PubChem (CID 159740132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).