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

C21H22F3N3O3S — CID 22315216

IUPAC3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide
SMILESCSc1ccc(C(CC2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O3S/c1-31-18-8-6-14(11-17(18)21(22,23)24)16(10-13-4-2-3-5-13)20(28)26-19-9-7-15(12-25-19)27(29)30/h6-9,11-13,16H,2-5,10H2,1H3,(H,25,26,28)
InChIKeyUXBKQSBDTFLBCT-UHFFFAOYSA-N
MW453.49 g/mol
LogP6.03
Rot. Bonds7

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

3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide (PubChem CID 22315216) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide
PubChem CID22315216
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide
SMILESCSc1ccc(C(CC2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O3S/c1-31-18-8-6-14(11-17(18)21(22,23)24)16(10-13-4-2-3-5-13)20(28)26-19-9-7-15(12-25-19)27(29)30/h6-9,11-13,16H,2-5,10H2,1H3,(H,25,26,28)
InChIKeyUXBKQSBDTFLBCT-UHFFFAOYSA-N
XLogP6.03
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide?
The IUPAC name of 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide (CID 22315216) is 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide.
What is the SMILES notation for 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide?
The canonical SMILES for 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide is CSc1ccc(C(CC2CCCC2)C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1C(F)(F)F.
What is the InChIKey of 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide?
The InChIKey is UXBKQSBDTFLBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-31-18-8-6-14(11-17(18)21(22,23)24)16(10-13-4-2-3-5-13)20(28)26-19-9-7-15(12-25-19)27(29)30/h6-9,11-13,16H,2-5,10H2,1H3,(H,25,26,28).
What are the key properties of 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide?
3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide has a molecular weight of 453.49 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-N-(5-nitro-2-pyridinyl)propanamide is sourced from PubChem (CID 22315216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).