N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C21H21F4N3O3 — CID 146450176

IUPACN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C(F)(F)F)n3c2CCCC3)ccc1F
InChIInChI=1S/C21H21F4N3O3/c1-11-9-13(6-7-15(11)22)27-19(30)14-10-17(28-8-4-3-5-16(14)28)18(29)20(31)26-12(2)21(23,24)25/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyJFZIJYSOWGFXMU-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.77
Rot. Bonds5

About N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450176) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450176
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC NameN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C(F)(F)F)n3c2CCCC3)ccc1F
InChIInChI=1S/C21H21F4N3O3/c1-11-9-13(6-7-15(11)22)27-19(30)14-10-17(28-8-4-3-5-16(14)28)18(29)20(31)26-12(2)21(23,24)25/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyJFZIJYSOWGFXMU-UHFFFAOYSA-N
XLogP3.77
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450176) is N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C(F)(F)F)n3c2CCCC3)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is JFZIJYSOWGFXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O3/c1-11-9-13(6-7-15(11)22)27-19(30)14-10-17(28-8-4-3-5-16(14)28)18(29)20(31)26-12(2)21(23,24)25/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 439.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).