3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C20H17F3N2O — CID 71890818

IUPAC3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(OC2CCCC2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H17F3N2O/c21-20(22,23)16-8-9-19(25-13-16)15(12-24)10-14-4-3-7-18(11-14)26-17-5-1-2-6-17/h3-4,7-11,13,17H,1-2,5-6H2
InChIKeyCEODAGAXKDTMDS-UHFFFAOYSA-N
MW358.36 g/mol
LogP5.49
Rot. Bonds4

About 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 71890818) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID71890818
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(OC2CCCC2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H17F3N2O/c21-20(22,23)16-8-9-19(25-13-16)15(12-24)10-14-4-3-7-18(11-14)26-17-5-1-2-6-17/h3-4,7-11,13,17H,1-2,5-6H2
InChIKeyCEODAGAXKDTMDS-UHFFFAOYSA-N
XLogP5.49
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 71890818) is 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is N#CC(=Cc1cccc(OC2CCCC2)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is CEODAGAXKDTMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O/c21-20(22,23)16-8-9-19(25-13-16)15(12-24)10-14-4-3-7-18(11-14)26-17-5-1-2-6-17/h3-4,7-11,13,17H,1-2,5-6H2.
What are the key properties of 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 358.36 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 71890818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).