5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C26H23ClF6N8O4 — CID 155071671

About 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155071671) has the molecular formula C26H23ClF6N8O4 and a molecular weight of 660.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 155071671
• Molecular Formula: C26H23ClF6N8O4
• Molecular Weight: 660.96 g/mol
• Exact Mass: 660.14
• IUPAC Name: 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: C[C@]1(O)CCN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)nn2-c2ncccc2C(F)(F)F)C1
• InChI: InChI=1S/C26H23ClF6N8O4/c1-24(45)8-10-38(13-24)22(43)21-35-18(36-41(21)20-16(25(28,29)30)3-2-9-34-20)12-40-23(44)39(11-17(42)26(31,32)33)19(37-40)14-4-6-15(27)7-5-14/h2-7,9,17,42,45H,8,10-13H2,1H3/t17?,24-/m0/s1
• InChIKey: UKAMZTFNZLHEOA-UCSBTNPJSA-N
• XLogP: 2.93
• TPSA: 144.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.96
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155071671) is 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is C[C@]1(O)CCN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)nn2-c2ncccc2C(F)(F)F)C1.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The InChIKey is UKAMZTFNZLHEOA-UCSBTNPJSA-N. The full InChI is InChI=1S/C26H23ClF6N8O4/c1-24(45)8-10-38(13-24)22(43)21-35-18(36-41(21)20-16(25(28,29)30)3-2-9-34-20)12-40-23(44)39(11-17(42)26(31,32)33)19(37-40)14-4-6-15(27)7-5-14/h2-7,9,17,42,45H,8,10-13H2,1H3/t17?,24-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 660.96 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[5-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155071671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).