2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide

C25H23F6N3O3S — CID 23512634

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide
SMILESCc1ccccc1-c1cnc(S(C)(=O)=O)nc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F6N3O3S/c1-14-8-6-7-9-18(14)19-13-32-22(38(5,36)37)33-20(19)34(4)21(35)23(2,3)15-10-16(24(26,27)28)12-17(11-15)25(29,30)31/h6-13H,1-5H3
InChIKeySLPVBCIPQJHQBL-UHFFFAOYSA-N
MW559.53 g/mol
LogP5.83
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide (PubChem CID 23512634) has the molecular formula C25H23F6N3O3S and a molecular weight of 559.53 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide
PubChem CID23512634
Molecular FormulaC25H23F6N3O3S
Molecular Weight559.53 g/mol
Exact Mass559.14
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide
SMILESCc1ccccc1-c1cnc(S(C)(=O)=O)nc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F6N3O3S/c1-14-8-6-7-9-18(14)19-13-32-22(38(5,36)37)33-20(19)34(4)21(35)23(2,3)15-10-16(24(26,27)28)12-17(11-15)25(29,30)31/h6-13H,1-5H3
InChIKeySLPVBCIPQJHQBL-UHFFFAOYSA-N
XLogP5.83
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide (CID 23512634) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide is Cc1ccccc1-c1cnc(S(C)(=O)=O)nc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide?
The InChIKey is SLPVBCIPQJHQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O3S/c1-14-8-6-7-9-18(14)19-13-32-22(38(5,36)37)33-20(19)34(4)21(35)23(2,3)15-10-16(24(26,27)28)12-17(11-15)25(29,30)31/h6-13H,1-5H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide has a molecular weight of 559.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide is sourced from PubChem (CID 23512634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).