N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide

C17H14F6N2O2S — CID 20562782

IUPACN'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide
SMILESCc1ccsc1CNC(=O)CC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F6N2O2S/c1-9-4-5-28-13(9)8-24-14(26)7-15(27)25-10-2-3-11(16(18,19)20)12(6-10)17(21,22)23/h2-6H,7-8H2,1H3,(H,24,26)(H,25,27)
InChIKeyGCEAPQHXZJQFKD-UHFFFAOYSA-N
MW424.37 g/mol
LogP4.74
Rot. Bonds5

About N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide

N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide (PubChem CID 20562782) has the molecular formula C17H14F6N2O2S and a molecular weight of 424.37 g/mol. Its IUPAC name is N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide.

Molecular Properties

Compound NameN'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide
PubChem CID20562782
Molecular FormulaC17H14F6N2O2S
Molecular Weight424.37 g/mol
Exact Mass424.07
IUPAC NameN'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide
SMILESCc1ccsc1CNC(=O)CC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F6N2O2S/c1-9-4-5-28-13(9)8-24-14(26)7-15(27)25-10-2-3-11(16(18,19)20)12(6-10)17(21,22)23/h2-6H,7-8H2,1H3,(H,24,26)(H,25,27)
InChIKeyGCEAPQHXZJQFKD-UHFFFAOYSA-N
XLogP4.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide
CID 20562818
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 61229964
N-[(3-methylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78932006
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-thiophen-2-ylacetamide
CID 24632484
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111892650
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876
1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031800
2-(2-chlorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 18290212
2-[cyclopropyl(2-hydroxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 110899449

Frequently Asked Questions

What is the IUPAC name of N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide?
The IUPAC name of N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide (CID 20562782) is N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide.
What is the SMILES notation for N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide?
The canonical SMILES for N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide is Cc1ccsc1CNC(=O)CC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide?
The InChIKey is GCEAPQHXZJQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O2S/c1-9-4-5-28-13(9)8-24-14(26)7-15(27)25-10-2-3-11(16(18,19)20)12(6-10)17(21,22)23/h2-6H,7-8H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide?
N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide has a molecular weight of 424.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide is sourced from PubChem (CID 20562782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).