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

C28H27FN4O4 — CID 146019255

IUPAC5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide
SMILESO=C(NCc1[nH]nc2ccccc12)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C28H27FN4O4/c29-23-7-5-17(11-22(23)28(34)31-14-25-21-3-1-2-4-24(21)32-33-25)20-9-10-30-13-18(20)15-35-19-6-8-26-27(12-19)37-16-36-26/h1-8,11-12,18,20,30H,9-10,13-16H2,(H,31,34)(H,32,33)/t18-,20-/m0/s1
InChIKeyKGSBEYKVWODBRD-ICSRJNTNSA-N
MW502.55 g/mol
LogP4.13
Rot. Bonds7

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

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide (PubChem CID 146019255) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide
PubChem CID146019255
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide
SMILESO=C(NCc1[nH]nc2ccccc12)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C28H27FN4O4/c29-23-7-5-17(11-22(23)28(34)31-14-25-21-3-1-2-4-24(21)32-33-25)20-9-10-30-13-18(20)15-35-19-6-8-26-27(12-19)37-16-36-26/h1-8,11-12,18,20,30H,9-10,13-16H2,(H,31,34)(H,32,33)/t18-,20-/m0/s1
InChIKeyKGSBEYKVWODBRD-ICSRJNTNSA-N
XLogP4.13
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.13
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-(2H-indazol-3-ylmethyl)benzamide?
The IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide (CID 146019255) is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide.
What is the SMILES notation for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide?
The canonical SMILES for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide is O=C(NCc1[nH]nc2ccccc12)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-(2H-indazol-3-ylmethyl)benzamide?
The InChIKey is KGSBEYKVWODBRD-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H27FN4O4/c29-23-7-5-17(11-22(23)28(34)31-14-25-21-3-1-2-4-24(21)32-33-25)20-9-10-30-13-18(20)15-35-19-6-8-26-27(12-19)37-16-36-26/h1-8,11-12,18,20,30H,9-10,13-16H2,(H,31,34)(H,32,33)/t18-,20-/m0/s1.
What are the key properties of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide?
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide has a molecular weight of 502.55 g/mol, XLogP of 4.13, 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-(2H-indazol-3-ylmethyl)benzamide is sourced from PubChem (CID 146019255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).