2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide

C17H12ClF3N4O3 — CID 155768845

IUPAC2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide
SMILESCON(Cc1ccc(-c2noc(C(F)(F)F)n2)cn1)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H12ClF3N4O3/c1-27-25(15(26)12-4-2-3-5-13(12)18)9-11-7-6-10(8-22-11)14-23-16(28-24-14)17(19,20)21/h2-8H,9H2,1H3
InChIKeyXGAAZCNQHFUYLL-UHFFFAOYSA-N
MW412.76 g/mol
LogP4.01
Rot. Bonds5

About 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide

2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide (PubChem CID 155768845) has the molecular formula C17H12ClF3N4O3 and a molecular weight of 412.76 g/mol. Its IUPAC name is 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide
PubChem CID155768845
Molecular FormulaC17H12ClF3N4O3
Molecular Weight412.76 g/mol
Exact Mass412.06
IUPAC Name2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide
SMILESCON(Cc1ccc(-c2noc(C(F)(F)F)n2)cn1)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H12ClF3N4O3/c1-27-25(15(26)12-4-2-3-5-13(12)18)9-11-7-6-10(8-22-11)14-23-16(28-24-14)17(19,20)21/h2-8H,9H2,1H3
InChIKeyXGAAZCNQHFUYLL-UHFFFAOYSA-N
XLogP4.01
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
CID 155768785
N-methoxy-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 158004258
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200
N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide
CID 129116524
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 158439305
N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 137366637
2-cyclopropyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]acetamide
CID 137366430
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
1-methoxy-3-methyl-3-propan-2-yl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521098
N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 166653770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide?
The IUPAC name of 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide (CID 155768845) is 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide is CON(Cc1ccc(-c2noc(C(F)(F)F)n2)cn1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide?
The InChIKey is XGAAZCNQHFUYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3/c1-27-25(15(26)12-4-2-3-5-13(12)18)9-11-7-6-10(8-22-11)14-23-16(28-24-14)17(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide?
2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide has a molecular weight of 412.76 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 155768845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).