N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide

C16H13ClF3N3O2 — CID 108947865

IUPACN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide
SMILESO=C(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NCc1ccncc1
InChIInChI=1S/C16H13ClF3N3O2/c17-12-2-1-11(16(18,19)20)7-13(12)23-15(25)8-14(24)22-9-10-3-5-21-6-4-10/h1-7H,8-9H2,(H,22,24)(H,23,25)
InChIKeyZCXRAKGGQJKSKS-UHFFFAOYSA-N
MW371.75 g/mol
LogP3.40
Rot. Bonds5

About N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide

N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide (PubChem CID 108947865) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide
PubChem CID108947865
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC NameN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide
SMILESO=C(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NCc1ccncc1
InChIInChI=1S/C16H13ClF3N3O2/c17-12-2-1-11(16(18,19)20)7-13(12)23-15(25)8-14(24)22-9-10-3-5-21-6-4-10/h1-7H,8-9H2,(H,22,24)(H,23,25)
InChIKeyZCXRAKGGQJKSKS-UHFFFAOYSA-N
XLogP3.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.40
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'-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]propanediamide
CID 108945653
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide
CID 108941307
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide
CID 108951833
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989320
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)oxamide
CID 86919834
N-[(4-chlorophenyl)methyl]-2-[2-chloro-5-(trifluoromethyl)anilino]acetamide
CID 108998258
2-[(4-chlorophenyl)methylamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1286761
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-methyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108985634
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947833
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 113000074
N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide
CID 108961616

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide?
The IUPAC name of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide (CID 108947865) is N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide.
What is the SMILES notation for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide?
The canonical SMILES for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide is O=C(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NCc1ccncc1.
What is the InChIKey of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide?
The InChIKey is ZCXRAKGGQJKSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c17-12-2-1-11(16(18,19)20)7-13(12)23-15(25)8-14(24)22-9-10-3-5-21-6-4-10/h1-7H,8-9H2,(H,22,24)(H,23,25).
What are the key properties of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide?
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide has a molecular weight of 371.75 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide is sourced from PubChem (CID 108947865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).