N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

C20H21F3N4O3 — CID 121107711

IUPACN-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)30-17-3-1-15(2-4-17)26-19(29)18(28)25-13-14-7-11-27(12-8-14)16-5-9-24-10-6-16/h1-6,9-10,14H,7-8,11-13H2,(H,25,28)(H,26,29)
InChIKeyXHPZGNAJGOBALK-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.95
Rot. Bonds5

About N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 121107711) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID121107711
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC NameN-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)30-17-3-1-15(2-4-17)26-19(29)18(28)25-13-14-7-11-27(12-8-14)16-5-9-24-10-6-16/h1-6,9-10,14H,7-8,11-13H2,(H,25,28)(H,26,29)
InChIKeyXHPZGNAJGOBALK-UHFFFAOYSA-N
XLogP2.95
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.95
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-benzodioxol-5-yl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263494
N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 16886954
N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499
N'-cycloheptyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107666
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]benzamide
CID 23396295
N'-propan-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107650
2-(4-chlorophenoxy)-2-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
CID 86263583
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263595
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 86263573
methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
CID 16887131

Frequently Asked Questions

What is the IUPAC name of N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 121107711) is N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is O=C(NCC1CCN(c2ccncc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is XHPZGNAJGOBALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)30-17-3-1-15(2-4-17)26-19(29)18(28)25-13-14-7-11-27(12-8-14)16-5-9-24-10-6-16/h1-6,9-10,14H,7-8,11-13H2,(H,25,28)(H,26,29).
What are the key properties of N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 422.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 121107711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).