2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide

C18H16Cl2F4N4O — CID 86716037

IUPAC2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide
SMILESCc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)N2CC(F)(F)C(F)(F)C2)cn1
InChIInChI=1S/C18H16Cl2F4N4O/c1-10-25-5-11(6-26-10)14(28-8-17(21,22)18(23,24)9-28)7-27-16(29)12-3-2-4-13(19)15(12)20/h2-6,14H,7-9H2,1H3,(H,27,29)
InChIKeyGIZNNAFXEWWKND-UHFFFAOYSA-N
MW451.25 g/mol
LogP4.15
Rot. Bonds5

About 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide

2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide (PubChem CID 86716037) has the molecular formula C18H16Cl2F4N4O and a molecular weight of 451.25 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide
PubChem CID86716037
Molecular FormulaC18H16Cl2F4N4O
Molecular Weight451.25 g/mol
Exact Mass450.06
IUPAC Name2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide
SMILESCc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)N2CC(F)(F)C(F)(F)C2)cn1
InChIInChI=1S/C18H16Cl2F4N4O/c1-10-25-5-11(6-26-10)14(28-8-17(21,22)18(23,24)9-28)7-27-16(29)12-3-2-4-13(19)15(12)20/h2-6,14H,7-9H2,1H3,(H,27,29)
InChIKeyGIZNNAFXEWWKND-UHFFFAOYSA-N
XLogP4.15
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide (CID 86716037) is 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide is Cc1ncc(C(CNC(=O)c2cccc(Cl)c2Cl)N2CC(F)(F)C(F)(F)C2)cn1.
What is the InChIKey of 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide?
The InChIKey is GIZNNAFXEWWKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F4N4O/c1-10-25-5-11(6-26-10)14(28-8-17(21,22)18(23,24)9-28)7-27-16(29)12-3-2-4-13(19)15(12)20/h2-6,14H,7-9H2,1H3,(H,27,29).
What are the key properties of 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide?
2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide has a molecular weight of 451.25 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(2-methylpyrimidin-5-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 86716037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).