(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide

C29H30FN3O4 — CID 92997174

IUPAC(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCc1cc([C@H]2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CN(C(=O)NCc3ccccc3)C2)ccc1F
InChIInChI=1S/C29H30FN3O4/c1-19-11-22(8-9-25(19)30)23-13-24(17-33(16-23)29(35)32-14-20-5-3-2-4-6-20)28(34)31-15-21-7-10-26-27(12-21)37-18-36-26/h2-12,23-24H,13-18H2,1H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1
InChIKeyWOLQWJJWARNAAS-BJKOFHAPSA-N
MW503.57 g/mol
LogP4.49
Rot. Bonds6

About (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide

(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide (PubChem CID 92997174) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
PubChem CID92997174
Molecular FormulaC29H30FN3O4
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCc1cc([C@H]2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CN(C(=O)NCc3ccccc3)C2)ccc1F
InChIInChI=1S/C29H30FN3O4/c1-19-11-22(8-9-25(19)30)23-13-24(17-33(16-23)29(35)32-14-20-5-3-2-4-6-20)28(34)31-15-21-7-10-26-27(12-21)37-18-36-26/h2-12,23-24H,13-18H2,1H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1
InChIKeyWOLQWJJWARNAAS-BJKOFHAPSA-N
XLogP4.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 46067672
(3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide
CID 129420900
(3R,5S)-1-N-ethyl-5-(4-fluoro-3-methylphenyl)-3-N-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 92996923
(3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 93001938
(3R,5R)-5-(4-fluoro-3-methylphenyl)-3-N-[(3-fluorophenyl)methyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 92996947
(3R,5R)-5-(4-fluoro-3-methylphenyl)-1-N-phenyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1,3-dicarboxamide
CID 92997150
(3R,5S)-1-(cyclopropanecarbonyl)-5-(4-fluoro-3-methylphenyl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92996848
(3S,5R)-1-acetyl-5-(4-fluoro-3-methylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 92996611
(3R,5R)-1-(cyclopentanecarbonyl)-5-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 92996862
5-(4-fluoro-3-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 42869336
3-N-benzyl-5-(3,4-dimethoxyphenyl)-1-N-ethylpiperidine-1,3-dicarboxamide
CID 46065367
1-(cyclopropanecarbonyl)-5-(4-fluoro-3-methylphenyl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 46067504

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide (CID 92997174) is (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide is Cc1cc([C@H]2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CN(C(=O)NCc3ccccc3)C2)ccc1F.
What is the InChIKey of (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The InChIKey is WOLQWJJWARNAAS-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H30FN3O4/c1-19-11-22(8-9-25(19)30)23-13-24(17-33(16-23)29(35)32-14-20-5-3-2-4-6-20)28(34)31-15-21-7-10-26-27(12-21)37-18-36-26/h2-12,23-24H,13-18H2,1H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1.
What are the key properties of (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide has a molecular weight of 503.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 92997174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).