4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile

C24H25F3N2O2 — CID 59030455

IUPAC4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCC(C)COc1ccc(C#N)cc1C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H25F3N2O2/c1-16(2)15-31-22-8-5-18(13-28)12-21(22)23(30)29-10-9-19(14-29)11-17-3-6-20(7-4-17)24(25,26)27/h3-8,12,16,19H,9-11,14-15H2,1-2H3
InChIKeyWVRLEEUCUMEQOY-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.32
Rot. Bonds6

About 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile

4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 59030455) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID59030455
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCC(C)COc1ccc(C#N)cc1C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H25F3N2O2/c1-16(2)15-31-22-8-5-18(13-28)12-21(22)23(30)29-10-9-19(14-29)11-17-3-6-20(7-4-17)24(25,26)27/h3-8,12,16,19H,9-11,14-15H2,1-2H3
InChIKeyWVRLEEUCUMEQOY-UHFFFAOYSA-N
XLogP5.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile (CID 59030455) is 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile is CC(C)COc1ccc(C#N)cc1C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is WVRLEEUCUMEQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c1-16(2)15-31-22-8-5-18(13-28)12-21(22)23(30)29-10-9-19(14-29)11-17-3-6-20(7-4-17)24(25,26)27/h3-8,12,16,19H,9-11,14-15H2,1-2H3.
What are the key properties of 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile?
4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 430.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 59030455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).