4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide

C29H35F4N3O3S — CID 90928728

IUPAC4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide
SMILESCCc1cc(C)c(C(C(N)=O)=C(c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn2)C(CC)C2CCCC2)cc1F
InChIInChI=1S/C29H35F4N3O3S/c1-4-18-14-17(3)22(15-23(18)30)26(27(34)37)25(21(5-2)19-8-6-7-9-19)24-11-10-20(16-35-24)40(38,39)36-28(12-13-28)29(31,32)33/h10-11,14-16,19,21,36H,4-9,12-13H2,1-3H3,(H2,34,37)
InChIKeyHPMLPZJKBZFLTF-UHFFFAOYSA-N
MW581.68 g/mol
LogP6.08
Rot. Bonds10

About 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide

4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide (PubChem CID 90928728) has the molecular formula C29H35F4N3O3S and a molecular weight of 581.68 g/mol. Its IUPAC name is 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide.

Molecular Properties

Compound Name4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide
PubChem CID90928728
Molecular FormulaC29H35F4N3O3S
Molecular Weight581.68 g/mol
Exact Mass581.23
IUPAC Name4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide
SMILESCCc1cc(C)c(C(C(N)=O)=C(c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn2)C(CC)C2CCCC2)cc1F
InChIInChI=1S/C29H35F4N3O3S/c1-4-18-14-17(3)22(15-23(18)30)26(27(34)37)25(21(5-2)19-8-6-7-9-19)24-11-10-20(16-35-24)40(38,39)36-28(12-13-28)29(31,32)33/h10-11,14-16,19,21,36H,4-9,12-13H2,1-3H3,(H2,34,37)
InChIKeyHPMLPZJKBZFLTF-UHFFFAOYSA-N
XLogP6.08
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide?
The IUPAC name of 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide (CID 90928728) is 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide.
What is the SMILES notation for 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide?
The canonical SMILES for 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide is CCc1cc(C)c(C(C(N)=O)=C(c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cn2)C(CC)C2CCCC2)cc1F.
What is the InChIKey of 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide?
The InChIKey is HPMLPZJKBZFLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N3O3S/c1-4-18-14-17(3)22(15-23(18)30)26(27(34)37)25(21(5-2)19-8-6-7-9-19)24-11-10-20(16-35-24)40(38,39)36-28(12-13-28)29(31,32)33/h10-11,14-16,19,21,36H,4-9,12-13H2,1-3H3,(H2,34,37).
What are the key properties of 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide?
4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide has a molecular weight of 581.68 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide is sourced from PubChem (CID 90928728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).