2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide

C16H17ClF3N3OS — CID 70574014

IUPAC2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide
SMILESCCc1ccccc1N(Cc1nnc(C(F)(F)F)s1)C(=O)C(Cl)CC
InChIInChI=1S/C16H17ClF3N3OS/c1-3-10-7-5-6-8-12(10)23(14(24)11(17)4-2)9-13-21-22-15(25-13)16(18,19)20/h5-8,11H,3-4,9H2,1-2H3
InChIKeyXXMKPDBFPYLGRA-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.67
Rot. Bonds6

About 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide

2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide (PubChem CID 70574014) has the molecular formula C16H17ClF3N3OS and a molecular weight of 391.85 g/mol. Its IUPAC name is 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide.

Molecular Properties

Compound Name2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide
PubChem CID70574014
Molecular FormulaC16H17ClF3N3OS
Molecular Weight391.85 g/mol
Exact Mass391.07
IUPAC Name2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide
SMILESCCc1ccccc1N(Cc1nnc(C(F)(F)F)s1)C(=O)C(Cl)CC
InChIInChI=1S/C16H17ClF3N3OS/c1-3-10-7-5-6-8-12(10)23(14(24)11(17)4-2)9-13-21-22-15(25-13)16(18,19)20/h5-8,11H,3-4,9H2,1-2H3
InChIKeyXXMKPDBFPYLGRA-UHFFFAOYSA-N
XLogP4.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide?
The IUPAC name of 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide (CID 70574014) is 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide.
What is the SMILES notation for 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide?
The canonical SMILES for 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide is CCc1ccccc1N(Cc1nnc(C(F)(F)F)s1)C(=O)C(Cl)CC.
What is the InChIKey of 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide?
The InChIKey is XXMKPDBFPYLGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3OS/c1-3-10-7-5-6-8-12(10)23(14(24)11(17)4-2)9-13-21-22-15(25-13)16(18,19)20/h5-8,11H,3-4,9H2,1-2H3.
What are the key properties of 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide?
2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide has a molecular weight of 391.85 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethylphenyl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]butanamide is sourced from PubChem (CID 70574014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).