N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

C23H26F3N3O3 — CID 16886954

IUPACN-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESO=C(NCC1CCN(CCc2ccccc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)32-20-8-6-19(7-9-20)28-22(31)21(30)27-16-18-11-14-29(15-12-18)13-10-17-4-2-1-3-5-17/h1-9,18H,10-16H2,(H,27,30)(H,28,31)
InChIKeyBVVWFXNBTXJNAI-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.59
Rot. Bonds7

About N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 16886954) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID16886954
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC NameN-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESO=C(NCC1CCN(CCc2ccccc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)32-20-8-6-19(7-9-20)28-22(31)21(30)27-16-18-11-14-29(15-12-18)13-10-17-4-2-1-3-5-17/h1-9,18H,10-16H2,(H,27,30)(H,28,31)
InChIKeyBVVWFXNBTXJNAI-UHFFFAOYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886959
N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 16886993
N'-(3,4-dimethylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886985
N'-(3-methoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886956
N'-cyclopentyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886913
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 121107711
N'-(2,3-dimethylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886973
2-phenoxy-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 16895752
2-fluoro-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzamide
CID 16895768
(1-benzylpyrrolidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 53235333
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 42268855
N'-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxamide
CID 16886539

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 16886954) is N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is O=C(NCC1CCN(CCc2ccccc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is BVVWFXNBTXJNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-23(25,26)32-20-8-6-19(7-9-20)28-22(31)21(30)27-16-18-11-14-29(15-12-18)13-10-17-4-2-1-3-5-17/h1-9,18H,10-16H2,(H,27,30)(H,28,31).
What are the key properties of N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 449.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 16886954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).