(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide

C22H26FN3O4 — CID 56855768

IUPAC(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CNC[C@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C22H26FN3O4/c1-29-19-8-3-14(9-20(19)30-2)11-25-21(27)15-10-16(13-24-12-15)22(28)26-18-6-4-17(23)5-7-18/h3-9,15-16,24H,10-13H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+/m0/s1
InChIKeyQVKQLOWWTBKLCI-JKSUJKDBSA-N
MW415.47 g/mol
LogP2.32
Rot. Bonds7

About (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide

(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide (PubChem CID 56855768) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
PubChem CID56855768
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CNC[C@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C22H26FN3O4/c1-29-19-8-3-14(9-20(19)30-2)11-25-21(27)15-10-16(13-24-12-15)22(28)26-18-6-4-17(23)5-7-18/h3-9,15-16,24H,10-13H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+/m0/s1
InChIKeyQVKQLOWWTBKLCI-JKSUJKDBSA-N
XLogP2.32
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide with MolForge

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Related Compounds

(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
CID 56859180
N-[(3,4-dimethoxyphenyl)methyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965127
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
N-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 82133842
4-N-(4-ethylphenyl)-1-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148445
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
N-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 55151531
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797734
N-[(4-butoxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119284599
N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550794

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide (CID 56855768) is (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide is COc1ccc(CNC(=O)[C@@H]2CNC[C@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide?
The InChIKey is QVKQLOWWTBKLCI-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-29-19-8-3-14(9-20(19)30-2)11-25-21(27)15-10-16(13-24-12-15)22(28)26-18-6-4-17(23)5-7-18/h3-9,15-16,24H,10-13H2,1-2H3,(H,25,27)(H,26,28)/t15-,16+/m0/s1.
What are the key properties of (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide?
(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide has a molecular weight of 415.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 56855768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).