2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C27H22F3N3O4S — CID 71283954

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cncnc3)c2)cc1
InChIInChI=1S/C27H22F3N3O4S/c1-2-38(35,36)21-10-7-18(8-11-21)13-26(34)33-20-9-12-22(24(14-20)19-15-31-17-32-16-19)23-5-3-4-6-25(23)37-27(28,29)30/h3-12,14-17H,2,13H2,1H3,(H,33,34)
InChIKeyCBUXLPSQJWLZSC-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.68
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71283954) has the molecular formula C27H22F3N3O4S and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71283954
Molecular FormulaC27H22F3N3O4S
Molecular Weight541.55 g/mol
Exact Mass541.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cncnc3)c2)cc1
InChIInChI=1S/C27H22F3N3O4S/c1-2-38(35,36)21-10-7-18(8-11-21)13-26(34)33-20-9-12-22(24(14-20)19-15-31-17-32-16-19)23-5-3-4-6-25(23)37-27(28,29)30/h3-12,14-17H,2,13H2,1H3,(H,33,34)
InChIKeyCBUXLPSQJWLZSC-UHFFFAOYSA-N
XLogP5.68
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.68
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-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71283954) is 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cncnc3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is CBUXLPSQJWLZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4S/c1-2-38(35,36)21-10-7-18(8-11-21)13-26(34)33-20-9-12-22(24(14-20)19-15-31-17-32-16-19)23-5-3-4-6-25(23)37-27(28,29)30/h3-12,14-17H,2,13H2,1H3,(H,33,34).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 541.55 g/mol, XLogP of 5.68, 8 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-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71283954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).