2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide

C15H15Cl4N3O2 — CID 70573315

IUPAC2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide
SMILESCCC(Cl)C(=O)N(Cc1nnc(C(Cl)(Cl)Cl)o1)c1ccccc1C
InChIInChI=1S/C15H15Cl4N3O2/c1-3-10(16)13(23)22(11-7-5-4-6-9(11)2)8-12-20-21-14(24-12)15(17,18)19/h4-7,10H,3,8H2,1-2H3
InChIKeyULQGWEOSEACMIM-UHFFFAOYSA-N
MW411.12 g/mol
LogP4.76
Rot. Bonds5

About 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide

2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide (PubChem CID 70573315) has the molecular formula C15H15Cl4N3O2 and a molecular weight of 411.12 g/mol. Its IUPAC name is 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide
PubChem CID70573315
Molecular FormulaC15H15Cl4N3O2
Molecular Weight411.12 g/mol
Exact Mass408.99
IUPAC Name2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide
SMILESCCC(Cl)C(=O)N(Cc1nnc(C(Cl)(Cl)Cl)o1)c1ccccc1C
InChIInChI=1S/C15H15Cl4N3O2/c1-3-10(16)13(23)22(11-7-5-4-6-9(11)2)8-12-20-21-14(24-12)15(17,18)19/h4-7,10H,3,8H2,1-2H3
InChIKeyULQGWEOSEACMIM-UHFFFAOYSA-N
XLogP4.76
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-methylphenyl)-N-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
CID 70567845
2-chloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-methylphenyl)butanamide
CID 70575641
2-chloro-N-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(2-methylphenyl)butanamide
CID 70576113
2,2-dichloro-N-(2-methylphenyl)-N-(1,3,4-oxadiazol-2-ylmethyl)acetamide
CID 70568179
2,2-dichloro-N-ethyl-N-(2-methylphenyl)acetamide
CID 3338024
2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]propanamide
CID 70568326
2-chloro-N-(1-methoxypropan-2-yl)-N-(2-methylphenyl)butanamide
CID 5463823
2-chloro-N-(2-methylphenyl)-N-(1,3,4-thiadiazol-2-ylmethyl)propanamide
CID 70569088
2-chloro-N-(2-ethylphenyl)-N-(pyrazin-2-ylmethyl)butanamide
CID 70449034
2-chloro-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-phenylbutanamide
CID 70568267
N-ethyl-2,2-difluoro-N-(2-methylphenyl)acetamide
CID 103515266
2-chloro-N-(2-methylphenyl)-N-(pyrazin-2-ylmethyl)propanamide
CID 70449024

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide?
The IUPAC name of 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide (CID 70573315) is 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide.
What is the SMILES notation for 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide?
The canonical SMILES for 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide is CCC(Cl)C(=O)N(Cc1nnc(C(Cl)(Cl)Cl)o1)c1ccccc1C.
What is the InChIKey of 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide?
The InChIKey is ULQGWEOSEACMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl4N3O2/c1-3-10(16)13(23)22(11-7-5-4-6-9(11)2)8-12-20-21-14(24-12)15(17,18)19/h4-7,10H,3,8H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide?
2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide has a molecular weight of 411.12 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylphenyl)-N-[[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide is sourced from PubChem (CID 70573315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).