1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one

C27H29FN2O4 — CID 158614703

About 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one

1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one (PubChem CID 158614703) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one
• PubChem CID: 158614703
• Molecular Formula: C27H29FN2O4
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.21
• IUPAC Name: 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one
• SMILES: O=C(CCCc1cnc[nH]1)c1cc([C@@H]2CCCC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
• InChI: InChI=1S/C27H29FN2O4/c28-24-10-8-18(12-23(24)25(31)7-3-5-20-14-29-16-30-20)22-6-2-1-4-19(22)15-32-21-9-11-26-27(13-21)34-17-33-26/h8-14,16,19,22H,1-7,15,17H2,(H,29,30)/t19-,22-/m0/s1
• InChIKey: HXGCOMWPVLUJCA-UGKGYDQZSA-N
• XLogP: 5.84
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.84
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]-4-(1H-imidazol-5-yl)butan-1-one?

The IUPAC name of 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one (CID 158614703) is 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one.

What is the SMILES notation for 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one?

The canonical SMILES for 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one is O=C(CCCc1cnc[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]-4-(1H-imidazol-5-yl)butan-1-one?

The InChIKey is HXGCOMWPVLUJCA-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H29FN2O4/c28-24-10-8-18(12-23(24)25(31)7-3-5-20-14-29-16-30-20)22-6-2-1-4-19(22)15-32-21-9-11-26-27(13-21)34-17-33-26/h8-14,16,19,22H,1-7,15,17H2,(H,29,30)/t19-,22-/m0/s1.

What are the key properties of 1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one?

1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one has a molecular weight of 464.54 g/mol, XLogP of 5.84, 9 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]-4-(1H-imidazol-5-yl)butan-1-one is sourced from PubChem (CID 158614703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).