N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide

C19H13ClF8N4O2 — CID 58542536

About N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide

N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 58542536) has the molecular formula C19H13ClF8N4O2 and a molecular weight of 516.78 g/mol. Its IUPAC name is N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide
• PubChem CID: 58542536
• Molecular Formula: C19H13ClF8N4O2
• Molecular Weight: 516.78 g/mol
• Exact Mass: 516.06
• IUPAC Name: N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide
• SMILES: Cc1nc(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)n1
• InChI: InChI=1S/C19H13ClF8N4O2/c1-7-29-13(12(18(23,24)25)14(30-7)17(21,22)19(26,27)28)16(34)32-9-4-5-11(20)10(6-9)15(33)31-8-2-3-8/h4-6,8H,2-3H2,1H3,(H,31,33)(H,32,34)
• InChIKey: NIYSLYMWLWXQQT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide (CID 58542536) is N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide is Cc1nc(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)n1.

What is the InChIKey of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide?

The InChIKey is NIYSLYMWLWXQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF8N4O2/c1-7-29-13(12(18(23,24)25)14(30-7)17(21,22)19(26,27)28)16(34)32-9-4-5-11(20)10(6-9)15(33)31-8-2-3-8/h4-6,8H,2-3H2,1H3,(H,31,33)(H,32,34).

What are the key properties of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide?

N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 516.78 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 58542536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).