N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

C21H20F3N5O2 — CID 72716893

IUPACN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESN#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)16-4-1-5-17(11-16)28-20(31)19(30)27-13-14-6-9-29(10-7-14)18-15(12-25)3-2-8-26-18/h1-5,8,11,14H,6-7,9-10,13H2,(H,27,30)(H,28,31)
InChIKeySNMWTPQONZNRGN-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.94
Rot. Bonds4

About N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 72716893) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID72716893
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESN#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)16-4-1-5-17(11-16)28-20(31)19(30)27-13-14-6-9-29(10-7-14)18-15(12-25)3-2-8-26-18/h1-5,8,11,14H,6-7,9-10,13H2,(H,27,30)(H,28,31)
InChIKeySNMWTPQONZNRGN-UHFFFAOYSA-N
XLogP2.94
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 73167599
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 121107789
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121107781
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 121107742
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]oxamide
CID 73167597
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N-ethyloxamide
CID 121107725
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121108267
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,4-difluorophenyl)oxamide
CID 121107759
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121107805
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 121107800
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 121108998
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]cyclobutanecarboxamide
CID 121108857

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (CID 72716893) is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is SNMWTPQONZNRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)16-4-1-5-17(11-16)28-20(31)19(30)27-13-14-6-9-29(10-7-14)18-15(12-25)3-2-8-26-18/h1-5,8,11,14H,6-7,9-10,13H2,(H,27,30)(H,28,31).
What are the key properties of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 431.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 72716893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).