(7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H18F3N5O3 — CID 136920056

About (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136920056) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136920056
• Molecular Formula: C21H18F3N5O3
• Molecular Weight: 445.40 g/mol
• Exact Mass: 445.14
• IUPAC Name: (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1O
• InChI: InChI=1S/C21H18F3N5O3/c1-11-16(18(31)26-13-6-4-3-5-7-13)17(12-8-9-15(32-2)14(30)10-12)29-20(25-11)27-19(28-29)21(22,23)24/h3-10,17,30H,1-2H3,(H,26,31)(H,25,27,28)/t17-/m0/s1
• InChIKey: OWHMBGVHPVGYDJ-KRWDZBQOSA-N
• XLogP: 3.94
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.40
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136920056) is (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1O.

What is the InChIKey of (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is OWHMBGVHPVGYDJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-11-16(18(31)26-13-6-4-3-5-7-13)17(12-8-9-15(32-2)14(30)10-12)29-20(25-11)27-19(28-29)21(22,23)24/h3-10,17,30H,1-2H3,(H,26,31)(H,25,27,28)/t17-/m0/s1.

What are the key properties of (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136920056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).