N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide

C18H13ClF6N2O2 — CID 20562818

IUPACN'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClF6N2O2/c19-11-3-1-10(2-4-11)9-26-15(28)8-16(29)27-12-5-6-13(17(20,21)22)14(7-12)18(23,24)25/h1-7H,8-9H2,(H,26,28)(H,27,29)
InChIKeyFRDAVPRLJNIZLG-UHFFFAOYSA-N
MW438.76 g/mol
LogP5.02
Rot. Bonds5

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

N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide (PubChem CID 20562818) has the molecular formula C18H13ClF6N2O2 and a molecular weight of 438.76 g/mol. Its IUPAC name is N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide.

Molecular Properties

Compound NameN'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide
PubChem CID20562818
Molecular FormulaC18H13ClF6N2O2
Molecular Weight438.76 g/mol
Exact Mass438.06
IUPAC NameN'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClF6N2O2/c19-11-3-1-10(2-4-11)9-26-15(28)8-16(29)27-12-5-6-13(17(20,21)22)14(7-12)18(23,24)25/h1-7H,8-9H2,(H,26,28)(H,27,29)
InChIKeyFRDAVPRLJNIZLG-UHFFFAOYSA-N
XLogP5.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 55.02
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-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
N-[(4-chlorophenyl)methyl]-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 108998273
N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784
N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide
CID 20562782
N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)propanediamide
CID 108956825
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 26022207
N-(3-chlorophenyl)-N'-[4-chloro-2-(trifluoromethyl)phenyl]propanediamide
CID 108954992
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750405
N'-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]propanediamide
CID 108946767
N-[(4-chlorophenyl)methyl]-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108946756
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737

Frequently Asked Questions

What is the IUPAC name of N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide?
The IUPAC name of N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide (CID 20562818) is N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide.
What is the SMILES notation for N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide?
The canonical SMILES for N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide is O=C(CC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)NCc1ccc(Cl)cc1.
What is the InChIKey of N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide?
The InChIKey is FRDAVPRLJNIZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF6N2O2/c19-11-3-1-10(2-4-11)9-26-15(28)8-16(29)27-12-5-6-13(17(20,21)22)14(7-12)18(23,24)25/h1-7H,8-9H2,(H,26,28)(H,27,29).
What are the key properties of N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide?
N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide has a molecular weight of 438.76 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide is sourced from PubChem (CID 20562818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).