N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide

C20H29F2N3O2 — CID 95145560

IUPACN'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCCNC(=O)C(=O)N(C)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H29F2N3O2/c1-14-10-15(2)13-25(12-14)9-5-4-8-23-19(26)20(27)24(3)16-6-7-17(21)18(22)11-16/h6-7,11,14-15H,4-5,8-10,12-13H2,1-3H3,(H,23,26)/t14-,15-/m1/s1
InChIKeyZZUVFHRDCSSFKF-HUUCEWRRSA-N
MW381.47 g/mol
LogP2.80
Rot. Bonds6

About N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide

N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide (PubChem CID 95145560) has the molecular formula C20H29F2N3O2 and a molecular weight of 381.47 g/mol. Its IUPAC name is N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide.

Molecular Properties

Compound NameN'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide
PubChem CID95145560
Molecular FormulaC20H29F2N3O2
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC NameN'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCCNC(=O)C(=O)N(C)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H29F2N3O2/c1-14-10-15(2)13-25(12-14)9-5-4-8-23-19(26)20(27)24(3)16-6-7-17(21)18(22)11-16/h6-7,11,14-15H,4-5,8-10,12-13H2,1-3H3,(H,23,26)/t14-,15-/m1/s1
InChIKeyZZUVFHRDCSSFKF-HUUCEWRRSA-N
XLogP2.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide?
The IUPAC name of N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide (CID 95145560) is N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide.
What is the SMILES notation for N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide?
The canonical SMILES for N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide is C[C@@H]1C[C@@H](C)CN(CCCCNC(=O)C(=O)N(C)c2ccc(F)c(F)c2)C1.
What is the InChIKey of N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide?
The InChIKey is ZZUVFHRDCSSFKF-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H29F2N3O2/c1-14-10-15(2)13-25(12-14)9-5-4-8-23-19(26)20(27)24(3)16-6-7-17(21)18(22)11-16/h6-7,11,14-15H,4-5,8-10,12-13H2,1-3H3,(H,23,26)/t14-,15-/m1/s1.
What are the key properties of N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide?
N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide has a molecular weight of 381.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-difluorophenyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]-N'-methyloxamide is sourced from PubChem (CID 95145560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).