N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide

C20H21F4N3O3 — CID 139533712

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide (PubChem CID 139533712) has the molecular formula C20H21F4N3O3 and a molecular weight of 427.40 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide
• PubChem CID: 139533712
• Molecular Formula: C20H21F4N3O3
• Molecular Weight: 427.40 g/mol
• Exact Mass: 427.15
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H](C)C(F)(F)F)n(C)c2C)ccc1F
• InChI: InChI=1S/C20H21F4N3O3/c1-9-8-13(6-7-14(9)21)26-18(29)15-10(2)16(27(5)11(15)3)17(28)19(30)25-12(4)20(22,23)24/h6-8,12H,1-5H3,(H,25,30)(H,26,29)/t12-/m0/s1
• InChIKey: LCPIHRAVZLSVJX-LBPRGKRZSA-N
• XLogP: 3.59
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.40
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide (CID 139533712) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H](C)C(F)(F)F)n(C)c2C)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide?

The InChIKey is LCPIHRAVZLSVJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F4N3O3/c1-9-8-13(6-7-14(9)21)26-18(29)15-10(2)16(27(5)11(15)3)17(28)19(30)25-12(4)20(22,23)24/h6-8,12H,1-5H3,(H,25,30)(H,26,29)/t12-/m0/s1.

What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 3.59, 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)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 139533712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).