N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide

C17H14ClF3N2O2 — CID 108945335

IUPACN-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C17H14ClF3N2O2/c18-14-7-6-12(8-13(14)17(19,20)21)23-16(25)9-15(24)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,22,24)(H,23,25)
InChIKeyHLVOPAFWPMBKCG-UHFFFAOYSA-N
MW370.76 g/mol
LogP4.00
Rot. Bonds5

About N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide

N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 108945335) has the molecular formula C17H14ClF3N2O2 and a molecular weight of 370.76 g/mol. Its IUPAC name is N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
PubChem CID108945335
Molecular FormulaC17H14ClF3N2O2
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC NameN-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C17H14ClF3N2O2/c18-14-7-6-12(8-13(14)17(19,20)21)23-16(25)9-15(24)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,22,24)(H,23,25)
InChIKeyHLVOPAFWPMBKCG-UHFFFAOYSA-N
XLogP4.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 109018886
3-(benzylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 109019052
N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide
CID 20562818
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 26022207
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[(4-chlorophenyl)methyl]-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 108998273
2-[benzylsulfonyl(methyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 26528259
2-[benzyl(propan-2-yl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 109005704
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide (CID 108945335) is N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide is O=C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is HLVOPAFWPMBKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2/c18-14-7-6-12(8-13(14)17(19,20)21)23-16(25)9-15(24)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,22,24)(H,23,25).
What are the key properties of N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 370.76 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 108945335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).