4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C25H17F6N3O — CID 44524667

IUPAC4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17F6N3O/c26-24(27,28)22-4-2-1-3-19(22)16-34(11-12-35-21-9-5-17(14-32)6-10-21)20-8-7-18(15-33)23(13-20)25(29,30)31/h1-10,13H,11-12,16H2
InChIKeyRZDPCRSZFZHKSW-UHFFFAOYSA-N
MW489.42 g/mol
LogP6.55
Rot. Bonds7

About 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 44524667) has the molecular formula C25H17F6N3O and a molecular weight of 489.42 g/mol. Its IUPAC name is 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID44524667
Molecular FormulaC25H17F6N3O
Molecular Weight489.42 g/mol
Exact Mass489.13
IUPAC Name4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17F6N3O/c26-24(27,28)22-4-2-1-3-19(22)16-34(11-12-35-21-9-5-17(14-32)6-10-21)20-8-7-18(15-33)23(13-20)25(29,30)31/h1-10,13H,11-12,16H2
InChIKeyRZDPCRSZFZHKSW-UHFFFAOYSA-N
XLogP6.55
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 44524667) is 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RZDPCRSZFZHKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O/c26-24(27,28)22-4-2-1-3-19(22)16-34(11-12-35-21-9-5-17(14-32)6-10-21)20-8-7-18(15-33)23(13-20)25(29,30)31/h1-10,13H,11-12,16H2.
What are the key properties of 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 489.42 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44524667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).