7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H15Cl2F2N5O2 — CID 135482452

About 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135482452) has the molecular formula C20H15Cl2F2N5O2 and a molecular weight of 466.28 g/mol. Its IUPAC name is 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135482452
• Molecular Formula: C20H15Cl2F2N5O2
• Molecular Weight: 466.28 g/mol
• Exact Mass: 465.06
• IUPAC Name: 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cc(Cl)ccc2OC(F)F)n2ncnc2N1
• InChI: InChI=1S/C20H15Cl2F2N5O2/c1-10-16(18(30)28-13-5-2-11(21)3-6-13)17(29-20(27-10)25-9-26-29)14-8-12(22)4-7-15(14)31-19(23)24/h2-9,17,19H,1H3,(H,28,30)(H,25,26,27)
• InChIKey: NQCDAXCDPRPEKV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.28
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135482452) is 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cc(Cl)ccc2OC(F)F)n2ncnc2N1.

What is the InChIKey of 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is NQCDAXCDPRPEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F2N5O2/c1-10-16(18(30)28-13-5-2-11(21)3-6-13)17(29-20(27-10)25-9-26-29)14-8-12(22)4-7-15(14)31-19(23)24/h2-9,17,19H,1H3,(H,28,30)(H,25,26,27).

What are the key properties of 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 466.28 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135482452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).