3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide

C20H22ClF3N2O4S — CID 70681370

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H22ClF3N2O4S/c1-2-3-6-11-31(28,29)26-18(27)10-9-14-7-4-5-8-17(14)30-19-16(21)12-15(13-25-19)20(22,23)24/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3,(H,26,27)
InChIKeyDVSHFWXFFQZMQX-UHFFFAOYSA-N
MW478.92 g/mol
LogP5.11
Rot. Bonds10

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide (PubChem CID 70681370) has the molecular formula C20H22ClF3N2O4S and a molecular weight of 478.92 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide
PubChem CID70681370
Molecular FormulaC20H22ClF3N2O4S
Molecular Weight478.92 g/mol
Exact Mass478.09
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H22ClF3N2O4S/c1-2-3-6-11-31(28,29)26-18(27)10-9-14-7-4-5-8-17(14)30-19-16(21)12-15(13-25-19)20(22,23)24/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3,(H,26,27)
InChIKeyDVSHFWXFFQZMQX-UHFFFAOYSA-N
XLogP5.11
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide (CID 70681370) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)CCc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide?
The InChIKey is DVSHFWXFFQZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O4S/c1-2-3-6-11-31(28,29)26-18(27)10-9-14-7-4-5-8-17(14)30-19-16(21)12-15(13-25-19)20(22,23)24/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3,(H,26,27).
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide has a molecular weight of 478.92 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide is sourced from PubChem (CID 70681370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).