1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C20H24F3N3O2 — CID 18460906

IUPAC1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CNC1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N3O2/c21-20(22,23)17-5-1-2-6-18(17)28-16-9-7-14(8-10-16)25-13-19(27)26-11-3-4-15(26)12-24/h1-2,5-6,14-16,25H,3-4,7-11,13H2
InChIKeyGZTINIKLYNBVPU-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.50
Rot. Bonds5

About 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 18460906) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID18460906
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CNC1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N3O2/c21-20(22,23)17-5-1-2-6-18(17)28-16-9-7-14(8-10-16)25-13-19(27)26-11-3-4-15(26)12-24/h1-2,5-6,14-16,25H,3-4,7-11,13H2
InChIKeyGZTINIKLYNBVPU-UHFFFAOYSA-N
XLogP3.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 18460906) is 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CNC1CCC(Oc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GZTINIKLYNBVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c21-20(22,23)17-5-1-2-6-18(17)28-16-9-7-14(8-10-16)25-13-19(27)26-11-3-4-15(26)12-24/h1-2,5-6,14-16,25H,3-4,7-11,13H2.
What are the key properties of 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 395.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[2-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 18460906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).