N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide

C18H14ClF3N2O2 — CID 66848446

IUPACN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide
SMILESCCC(=O)N(Cc1ccc(OC(F)(F)F)c(Cl)c1)c1cccc(C#N)c1
InChIInChI=1S/C18H14ClF3N2O2/c1-2-17(25)24(14-5-3-4-12(8-14)10-23)11-13-6-7-16(15(19)9-13)26-18(20,21)22/h3-9H,2,11H2,1H3
InChIKeyJDSDMYHHXACHTF-UHFFFAOYSA-N
MW382.77 g/mol
LogP5.05
Rot. Bonds5

About N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide

N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide (PubChem CID 66848446) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide
PubChem CID66848446
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC NameN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide
SMILESCCC(=O)N(Cc1ccc(OC(F)(F)F)c(Cl)c1)c1cccc(C#N)c1
InChIInChI=1S/C18H14ClF3N2O2/c1-2-17(25)24(14-5-3-4-12(8-14)10-23)11-13-6-7-16(15(19)9-13)26-18(20,21)22/h3-9H,2,11H2,1H3
InChIKeyJDSDMYHHXACHTF-UHFFFAOYSA-N
XLogP5.05
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.77
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide (CID 66848446) is N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide is CCC(=O)N(Cc1ccc(OC(F)(F)F)c(Cl)c1)c1cccc(C#N)c1.
What is the InChIKey of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide?
The InChIKey is JDSDMYHHXACHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-2-17(25)24(14-5-3-4-12(8-14)10-23)11-13-6-7-16(15(19)9-13)26-18(20,21)22/h3-9H,2,11H2,1H3.
What are the key properties of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide?
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide has a molecular weight of 382.77 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 66848446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).