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

C21H22BrF3N2OS — CID 22315193

IUPACN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCSc1ccc(C(CC2CCCC2)C(=O)Nc2ccc(Br)cn2)cc1C(F)(F)F
InChIInChI=1S/C21H22BrF3N2OS/c1-29-18-8-6-14(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)
InChIKeyKPFASWLQZZJNTA-UHFFFAOYSA-N
MW487.39 g/mol
LogP6.89
Rot. Bonds6

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

N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 22315193) has the molecular formula C21H22BrF3N2OS and a molecular weight of 487.39 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide
PubChem CID22315193
Molecular FormulaC21H22BrF3N2OS
Molecular Weight487.39 g/mol
Exact Mass486.06
IUPAC NameN-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCSc1ccc(C(CC2CCCC2)C(=O)Nc2ccc(Br)cn2)cc1C(F)(F)F
InChIInChI=1S/C21H22BrF3N2OS/c1-29-18-8-6-14(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)
InChIKeyKPFASWLQZZJNTA-UHFFFAOYSA-N
XLogP6.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide (CID 22315193) is N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide is CSc1ccc(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-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KPFASWLQZZJNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N2OS/c1-29-18-8-6-14(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-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide?
N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 487.39 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 22315193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).