N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide

C21H22BrF3N2O3S — CID 22315274

IUPACN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc(Br)cn2)cc1C(F)(F)F
InChIInChI=1S/C21H22BrF3N2O3S/c1-31(29,30)18-8-6-14(11-17(18)21(23,24)25)16(10-13-4-2-3-5-13)20(28)27-19-9-7-15(22)12-26-19/h6-9,11-13,16H,2-5,10H2,1H3,(H,26,27,28)
InChIKeyZEGBXCWKIFGLGL-UHFFFAOYSA-N
MW519.38 g/mol
LogP5.57
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide

N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 22315274) has the molecular formula C21H22BrF3N2O3S and a molecular weight of 519.38 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
PubChem CID22315274
Molecular FormulaC21H22BrF3N2O3S
Molecular Weight519.38 g/mol
Exact Mass518.05
IUPAC NameN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc(Br)cn2)cc1C(F)(F)F
InChIInChI=1S/C21H22BrF3N2O3S/c1-31(29,30)18-8-6-14(11-17(18)21(23,24)25)16(10-13-4-2-3-5-13)20(28)27-19-9-7-15(22)12-26-19/h6-9,11-13,16H,2-5,10H2,1H3,(H,26,27,28)
InChIKeyZEGBXCWKIFGLGL-UHFFFAOYSA-N
XLogP5.57
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.38
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide (CID 22315274) is N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc(Br)cn2)cc1C(F)(F)F.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZEGBXCWKIFGLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N2O3S/c1-31(29,30)18-8-6-14(11-17(18)21(23,24)25)16(10-13-4-2-3-5-13)20(28)27-19-9-7-15(22)12-26-19/h6-9,11-13,16H,2-5,10H2,1H3,(H,26,27,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide?
N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 519.38 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 22315274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).