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

C20H20BrF3N2O3S — CID 22315244

IUPACN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide
SMILESO=C(Nc1ccc(Br)cn1)C(CC1CCCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H20BrF3N2O3S/c21-15-7-10-18(25-12-15)26-19(27)17(11-13-3-1-2-4-13)14-5-8-16(9-6-14)30(28,29)20(22,23)24/h5-10,12-13,17H,1-4,11H2,(H,25,26,27)
InChIKeyHSGZONUFKOTGIR-UHFFFAOYSA-N
MW505.36 g/mol
LogP5.44
Rot. Bonds6

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

N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide (PubChem CID 22315244) has the molecular formula C20H20BrF3N2O3S and a molecular weight of 505.36 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide
PubChem CID22315244
Molecular FormulaC20H20BrF3N2O3S
Molecular Weight505.36 g/mol
Exact Mass504.03
IUPAC NameN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide
SMILESO=C(Nc1ccc(Br)cn1)C(CC1CCCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H20BrF3N2O3S/c21-15-7-10-18(25-12-15)26-19(27)17(11-13-3-1-2-4-13)14-5-8-16(9-6-14)30(28,29)20(22,23)24/h5-10,12-13,17H,1-4,11H2,(H,25,26,27)
InChIKeyHSGZONUFKOTGIR-UHFFFAOYSA-N
XLogP5.44
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 55.44
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-(trifluoromethylsulfonyl)phenyl]propanamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide (CID 22315244) is N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide is O=C(Nc1ccc(Br)cn1)C(CC1CCCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide?
The InChIKey is HSGZONUFKOTGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O3S/c21-15-7-10-18(25-12-15)26-19(27)17(11-13-3-1-2-4-13)14-5-8-16(9-6-14)30(28,29)20(22,23)24/h5-10,12-13,17H,1-4,11H2,(H,25,26,27).
What are the key properties of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide?
N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide has a molecular weight of 505.36 g/mol, XLogP of 5.44, 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-(trifluoromethylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 22315244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).