2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide

C20H21F4N3O2 — CID 136982737

About 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982737) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
• PubChem CID: 136982737
• Molecular Formula: C20H21F4N3O2
• Molecular Weight: 411.40 g/mol
• Exact Mass: 411.16
• IUPAC Name: 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
• SMILES: CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C20H21F4N3O2/c1-19(2,3)16(11-6-7-12(13(21)8-11)20(22,23)24)27-18(29)14-9-15(28)26-17(25-14)10-4-5-10/h6-10,16H,4-5H2,1-3H3,(H,27,29)(H,25,26,28)/t16-/m0/s1
• InChIKey: NNWGEHPSISYOCU-INIZCTEOSA-N
• XLogP: 4.32
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.40
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982737) is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The canonical SMILES for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide is CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The InChIKey is NNWGEHPSISYOCU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c1-19(2,3)16(11-6-7-12(13(21)8-11)20(22,23)24)27-18(29)14-9-15(28)26-17(25-14)10-4-5-10/h6-10,16H,4-5H2,1-3H3,(H,27,29)(H,25,26,28)/t16-/m0/s1.

What are the key properties of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide?

2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 411.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).