3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide

C26H31ClF3N3O6S — CID 68549563

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCN2CCCC2=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C26H31ClF3N3O6S/c1-2-3-4-14-40(36,37)32-23(34)10-8-18-7-9-20(38-13-12-33-11-5-6-24(33)35)16-22(18)39-25-21(27)15-19(17-31-25)26(28,29)30/h7,9,15-17H,2-6,8,10-14H2,1H3,(H,32,34)
InChIKeyVMUKGUNRCWERMX-UHFFFAOYSA-N
MW606.06 g/mol
LogP5.12
Rot. Bonds14

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide (PubChem CID 68549563) has the molecular formula C26H31ClF3N3O6S and a molecular weight of 606.06 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide
PubChem CID68549563
Molecular FormulaC26H31ClF3N3O6S
Molecular Weight606.06 g/mol
Exact Mass605.16
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCN2CCCC2=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C26H31ClF3N3O6S/c1-2-3-4-14-40(36,37)32-23(34)10-8-18-7-9-20(38-13-12-33-11-5-6-24(33)35)16-22(18)39-25-21(27)15-19(17-31-25)26(28,29)30/h7,9,15-17H,2-6,8,10-14H2,1H3,(H,32,34)
InChIKeyVMUKGUNRCWERMX-UHFFFAOYSA-N
XLogP5.12
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.06
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide (CID 68549563) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCN2CCCC2=O)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide?
The InChIKey is VMUKGUNRCWERMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O6S/c1-2-3-4-14-40(36,37)32-23(34)10-8-18-7-9-20(38-13-12-33-11-5-6-24(33)35)16-22(18)39-25-21(27)15-19(17-31-25)26(28,29)30/h7,9,15-17H,2-6,8,10-14H2,1H3,(H,32,34).
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide has a molecular weight of 606.06 g/mol, XLogP of 5.12, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-N-pentylsulfonylpropanamide is sourced from PubChem (CID 68549563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).