1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one

C25H26FN3O4 — CID 146814918

IUPAC1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one
SMILESO=C(CCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H26FN3O4/c26-21-3-1-16(11-20(21)22(30)4-6-25-28-9-10-29-25)19-7-8-27-13-17(19)14-31-18-2-5-23-24(12-18)33-15-32-23/h1-3,5,9-12,17,19,27H,4,6-8,13-15H2,(H,28,29)/t17-,19-/m0/s1
InChIKeySAXAHXGDIZYMCJ-HKUYNNGSSA-N
MW451.50 g/mol
LogP3.87
Rot. Bonds8

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

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one (PubChem CID 146814918) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one
PubChem CID146814918
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one
SMILESO=C(CCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C25H26FN3O4/c26-21-3-1-16(11-20(21)22(30)4-6-25-28-9-10-29-25)19-7-8-27-13-17(19)14-31-18-2-5-23-24(12-18)33-15-32-23/h1-3,5,9-12,17,19,27H,4,6-8,13-15H2,(H,28,29)/t17-,19-/m0/s1
InChIKeySAXAHXGDIZYMCJ-HKUYNNGSSA-N
XLogP3.87
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one?
The IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one (CID 146814918) is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one is O=C(CCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one?
The InChIKey is SAXAHXGDIZYMCJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H26FN3O4/c26-21-3-1-16(11-20(21)22(30)4-6-25-28-9-10-29-25)19-7-8-27-13-17(19)14-31-18-2-5-23-24(12-18)33-15-32-23/h1-3,5,9-12,17,19,27H,4,6-8,13-15H2,(H,28,29)/t17-,19-/m0/s1.
What are the key properties of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one?
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one has a molecular weight of 451.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one is sourced from PubChem (CID 146814918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).