2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C29H25F3N2O5S — CID 71289909

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(OC)c3)c2)cc1
InChIInChI=1S/C29H25F3N2O5S/c1-3-40(36,37)22-11-8-19(9-12-22)16-27(35)34-21-10-13-23(24-6-4-5-7-26(24)39-29(30,31)32)25(18-21)20-14-15-33-28(17-20)38-2/h4-15,17-18H,3,16H2,1-2H3,(H,34,35)
InChIKeyMGFNWHOZXPUIHB-UHFFFAOYSA-N
MW570.59 g/mol
LogP6.30
Rot. Bonds9

About 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71289909) has the molecular formula C29H25F3N2O5S and a molecular weight of 570.59 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71289909
Molecular FormulaC29H25F3N2O5S
Molecular Weight570.59 g/mol
Exact Mass570.14
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(OC)c3)c2)cc1
InChIInChI=1S/C29H25F3N2O5S/c1-3-40(36,37)22-11-8-19(9-12-22)16-27(35)34-21-10-13-23(24-6-4-5-7-26(24)39-29(30,31)32)25(18-21)20-14-15-33-28(17-20)38-2/h4-15,17-18H,3,16H2,1-2H3,(H,34,35)
InChIKeyMGFNWHOZXPUIHB-UHFFFAOYSA-N
XLogP6.30
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71289909) is 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(OC)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is MGFNWHOZXPUIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c1-3-40(36,37)22-11-8-19(9-12-22)16-27(35)34-21-10-13-23(24-6-4-5-7-26(24)39-29(30,31)32)25(18-21)20-14-15-33-28(17-20)38-2/h4-15,17-18H,3,16H2,1-2H3,(H,34,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 570.59 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxy-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71289909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).