2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

C20H25F3N2O3S — CID 173400989

IUPAC2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
SMILESCCCC(=NOCC)C1=C(O)CC(CCSc2ccncc2C(F)(F)F)CC1=O
InChIInChI=1S/C20H25F3N2O3S/c1-3-5-15(25-28-4-2)19-16(26)10-13(11-17(19)27)7-9-29-18-6-8-24-12-14(18)20(21,22)23/h6,8,12-13,26H,3-5,7,9-11H2,1-2H3
InChIKeyZSKBFSCAFDEMLN-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.57
Rot. Bonds9

About 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (PubChem CID 173400989) has the molecular formula C20H25F3N2O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
PubChem CID173400989
Molecular FormulaC20H25F3N2O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Name2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
SMILESCCCC(=NOCC)C1=C(O)CC(CCSc2ccncc2C(F)(F)F)CC1=O
InChIInChI=1S/C20H25F3N2O3S/c1-3-5-15(25-28-4-2)19-16(26)10-13(11-17(19)27)7-9-29-18-6-8-24-12-14(18)20(21,22)23/h6,8,12-13,26H,3-5,7,9-11H2,1-2H3
InChIKeyZSKBFSCAFDEMLN-UHFFFAOYSA-N
XLogP5.57
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (CID 173400989) is 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is CCCC(=NOCC)C1=C(O)CC(CCSc2ccncc2C(F)(F)F)CC1=O.
What is the InChIKey of 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The InChIKey is ZSKBFSCAFDEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3S/c1-3-5-15(25-28-4-2)19-16(26)10-13(11-17(19)27)7-9-29-18-6-8-24-12-14(18)20(21,22)23/h6,8,12-13,26H,3-5,7,9-11H2,1-2H3.
What are the key properties of 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one has a molecular weight of 430.49 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 173400989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).