(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

C29H30FN3O4 — CID 56853967

IUPAC(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1
InChIInChI=1S/C29H30FN3O4/c30-24-7-9-25(10-8-24)32-29(35)23-15-22(17-33(18-23)13-12-20-4-2-1-3-5-20)28(34)31-16-21-6-11-26-27(14-21)37-19-36-26/h1-11,14,22-23H,12-13,15-19H2,(H,31,34)(H,32,35)/t22-,23+/m0/s1
InChIKeyWEBRGZZPVAEZKX-XZOQPEGZSA-N
MW503.57 g/mol
LogP3.99
Rot. Bonds8

About (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide (PubChem CID 56853967) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
PubChem CID56853967
Molecular FormulaC29H30FN3O4
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1
InChIInChI=1S/C29H30FN3O4/c30-24-7-9-25(10-8-24)32-29(35)23-15-22(17-33(18-23)13-12-20-4-2-1-3-5-20)28(34)31-16-21-6-11-26-27(14-21)37-19-36-26/h1-11,14,22-23H,12-13,15-19H2,(H,31,34)(H,32,35)/t22-,23+/m0/s1
InChIKeyWEBRGZZPVAEZKX-XZOQPEGZSA-N
XLogP3.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56858838
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109136698
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997174
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
CID 39083640
(3R,5S)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 133132479
1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea
CID 22430469
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109136687
2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3837639
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide
CID 2412890

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide (CID 56853967) is (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1.
What is the InChIKey of (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide?
The InChIKey is WEBRGZZPVAEZKX-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H30FN3O4/c30-24-7-9-25(10-8-24)32-29(35)23-15-22(17-33(18-23)13-12-20-4-2-1-3-5-20)28(34)31-16-21-6-11-26-27(14-21)37-19-36-26/h1-11,14,22-23H,12-13,15-19H2,(H,31,34)(H,32,35)/t22-,23+/m0/s1.
What are the key properties of (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide?
(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide has a molecular weight of 503.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 56853967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).