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

C26H28FN3O4 — CID 158118997

IUPAC1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one
SMILESO=C(CCCc1cnc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C26H28FN3O4/c27-23-6-4-17(10-22(23)24(31)3-1-2-19-13-29-15-30-19)21-8-9-28-12-18(21)14-32-20-5-7-25-26(11-20)34-16-33-25/h4-7,10-11,13,15,18,21,28H,1-3,8-9,12,14,16H2,(H,29,30)/t18-,21-/m0/s1
InChIKeyZRDLFQVYUASQEY-RXVVDRJESA-N
MW465.53 g/mol
LogP4.26
Rot. Bonds9

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

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one (PubChem CID 158118997) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one
PubChem CID158118997
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one
SMILESO=C(CCCc1cnc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C26H28FN3O4/c27-23-6-4-17(10-22(23)24(31)3-1-2-19-13-29-15-30-19)21-8-9-28-12-18(21)14-32-20-5-7-25-26(11-20)34-16-33-25/h4-7,10-11,13,15,18,21,28H,1-3,8-9,12,14,16H2,(H,29,30)/t18-,21-/m0/s1
InChIKeyZRDLFQVYUASQEY-RXVVDRJESA-N
XLogP4.26
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 135184966
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 135184980
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylic acid
CID 135184923
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid
CID 135184954
tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate
CID 140883211
tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate
CID 140883222
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
1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one
CID 158614703
1-[5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one
CID 159740132
5-[(4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 164135913
5-[(3S,4R)-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-4-yl]-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 169575786
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 145220865

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one?
The IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one (CID 158118997) is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one?
The canonical SMILES for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one is O=C(CCCc1cnc[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]-4-(1H-imidazol-5-yl)butan-1-one?
The InChIKey is ZRDLFQVYUASQEY-RXVVDRJESA-N. The full InChI is InChI=1S/C26H28FN3O4/c27-23-6-4-17(10-22(23)24(31)3-1-2-19-13-29-15-30-19)21-8-9-28-12-18(21)14-32-20-5-7-25-26(11-20)34-16-33-25/h4-7,10-11,13,15,18,21,28H,1-3,8-9,12,14,16H2,(H,29,30)/t18-,21-/m0/s1.
What are the key properties of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one?
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one has a molecular weight of 465.53 g/mol, XLogP of 4.26, 9 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]-4-(1H-imidazol-5-yl)butan-1-one is sourced from PubChem (CID 158118997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).