3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane

C22H31F3N2OS — CID 142018470

IUPAC3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane
SMILESC/C=C\C(=N/C)NC(=O)C(CC1CCCC1)c1ccc(SC(F)(F)F)cc1.CC
InChIInChI=1S/C20H25F3N2OS.C2H6/c1-3-6-18(24-2)25-19(26)17(13-14-7-4-5-8-14)15-9-11-16(12-10-15)27-20(21,22)23;1-2/h3,6,9-12,14,17H,4-5,7-8,13H2,1-2H3,(H,24,25,26);1-2H3/b6-3-;
InChIKeyFXCDFZKLTXRDES-AQPBACSKSA-N
MW428.56 g/mol
LogP6.71
Rot. Bonds6

About 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane

3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane (PubChem CID 142018470) has the molecular formula C22H31F3N2OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane.

Molecular Properties

Compound Name3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane
PubChem CID142018470
Molecular FormulaC22H31F3N2OS
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Name3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane
SMILESC/C=C\C(=N/C)NC(=O)C(CC1CCCC1)c1ccc(SC(F)(F)F)cc1.CC
InChIInChI=1S/C20H25F3N2OS.C2H6/c1-3-6-18(24-2)25-19(26)17(13-14-7-4-5-8-14)15-9-11-16(12-10-15)27-20(21,22)23;1-2/h3,6,9-12,14,17H,4-5,7-8,13H2,1-2H3,(H,24,25,26);1-2H3/b6-3-;
InChIKeyFXCDFZKLTXRDES-AQPBACSKSA-N
XLogP6.71
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane?
The IUPAC name of 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane (CID 142018470) is 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane.
What is the SMILES notation for 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane?
The canonical SMILES for 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane is C/C=C\C(=N/C)NC(=O)C(CC1CCCC1)c1ccc(SC(F)(F)F)cc1.CC.
What is the InChIKey of 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane?
The InChIKey is FXCDFZKLTXRDES-AQPBACSKSA-N. The full InChI is InChI=1S/C20H25F3N2OS.C2H6/c1-3-6-18(24-2)25-19(26)17(13-14-7-4-5-8-14)15-9-11-16(12-10-15)27-20(21,22)23;1-2/h3,6,9-12,14,17H,4-5,7-8,13H2,1-2H3,(H,24,25,26);1-2H3/b6-3-;.
What are the key properties of 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane?
3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane has a molecular weight of 428.56 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane is sourced from PubChem (CID 142018470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).