4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide

C17H20ClF5N4O2S — CID 166024092

IUPAC4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
SMILESCN1CCNC1c1cc(NC(=O)C2CC(Cl)C(C(F)(F)F)S2)cn(CC(F)F)c1=O
InChIInChI=1S/C17H20ClF5N4O2S/c1-26-3-2-24-14(26)9-4-8(6-27(16(9)29)7-12(19)20)25-15(28)11-5-10(18)13(30-11)17(21,22)23/h4,6,10-14,24H,2-3,5,7H2,1H3,(H,25,28)
InChIKeyICFKSGVTLDTRTK-UHFFFAOYSA-N
MW474.88 g/mol
LogP2.63
Rot. Bonds5

About 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide

4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide (PubChem CID 166024092) has the molecular formula C17H20ClF5N4O2S and a molecular weight of 474.88 g/mol. Its IUPAC name is 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
PubChem CID166024092
Molecular FormulaC17H20ClF5N4O2S
Molecular Weight474.88 g/mol
Exact Mass474.09
IUPAC Name4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
SMILESCN1CCNC1c1cc(NC(=O)C2CC(Cl)C(C(F)(F)F)S2)cn(CC(F)F)c1=O
InChIInChI=1S/C17H20ClF5N4O2S/c1-26-3-2-24-14(26)9-4-8(6-27(16(9)29)7-12(19)20)25-15(28)11-5-10(18)13(30-11)17(21,22)23/h4,6,10-14,24H,2-3,5,7H2,1H3,(H,25,28)
InChIKeyICFKSGVTLDTRTK-UHFFFAOYSA-N
XLogP2.63
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide?
The IUPAC name of 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide (CID 166024092) is 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide?
The canonical SMILES for 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide is CN1CCNC1c1cc(NC(=O)C2CC(Cl)C(C(F)(F)F)S2)cn(CC(F)F)c1=O.
What is the InChIKey of 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide?
The InChIKey is ICFKSGVTLDTRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF5N4O2S/c1-26-3-2-24-14(26)9-4-8(6-27(16(9)29)7-12(19)20)25-15(28)11-5-10(18)13(30-11)17(21,22)23/h4,6,10-14,24H,2-3,5,7H2,1H3,(H,25,28).
What are the key properties of 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide?
4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide has a molecular weight of 474.88 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide is sourced from PubChem (CID 166024092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).