5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide

C24H25FN4O4 — CID 135184980

IUPAC5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(NCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C24H25FN4O4/c25-20-3-1-15(9-19(20)24(30)29-12-23-27-7-8-28-23)18-5-6-26-11-16(18)13-31-17-2-4-21-22(10-17)33-14-32-21/h1-4,7-10,16,18,26H,5-6,11-14H2,(H,27,28)(H,29,30)/t16-,18-/m0/s1
InChIKeyVPQPZHLNSRAJRK-WMZOPIPTSA-N
MW452.49 g/mol
LogP2.98
Rot. Bonds7

About 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 135184980) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide
PubChem CID135184980
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(NCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C24H25FN4O4/c25-20-3-1-15(9-19(20)24(30)29-12-23-27-7-8-28-23)18-5-6-26-11-16(18)13-31-17-2-4-21-22(10-17)33-14-32-21/h1-4,7-10,16,18,26H,5-6,11-14H2,(H,27,28)(H,29,30)/t16-,18-/m0/s1
InChIKeyVPQPZHLNSRAJRK-WMZOPIPTSA-N
XLogP2.98
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide (CID 135184980) is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide is O=C(NCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is VPQPZHLNSRAJRK-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H25FN4O4/c25-20-3-1-15(9-19(20)24(30)29-12-23-27-7-8-28-23)18-5-6-26-11-16(18)13-31-17-2-4-21-22(10-17)33-14-32-21/h1-4,7-10,16,18,26H,5-6,11-14H2,(H,27,28)(H,29,30)/t16-,18-/m0/s1.
What are the key properties of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide?
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 452.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 135184980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).