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

C26H28ClF3N8O4 — CID 155186550

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

5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 155186550) has the molecular formula C26H28ClF3N8O4 and a molecular weight of 609.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 155186550
• Molecular Formula: C26H28ClF3N8O4
• Molecular Weight: 609.01 g/mol
• Exact Mass: 608.19
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: COCC1CCCN1C(O)c1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C26H28ClF3N8O4/c1-42-14-18-3-2-10-35(18)24(40)19-8-9-31-11-20(19)38-15-32-22(33-38)13-37-25(41)36(12-21(39)26(28,29)30)23(34-37)16-4-6-17(27)7-5-16/h4-9,11,15,18,21,24,39-40H,2-3,10,12-14H2,1H3/t18?,21-,24?/m0/s1
• InChIKey: APTHLXBJQFQFSS-VZQLXNMESA-N
• XLogP: 2.41
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.01
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 155186550) is 5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is COCC1CCCN1C(O)c1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

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

The InChIKey is APTHLXBJQFQFSS-VZQLXNMESA-N. The full InChI is InChI=1S/C26H28ClF3N8O4/c1-42-14-18-3-2-10-35(18)24(40)19-8-9-31-11-20(19)38-15-32-22(33-38)13-37-25(41)36(12-21(39)26(28,29)30)23(34-37)16-4-6-17(27)7-5-16/h4-9,11,15,18,21,24,39-40H,2-3,10,12-14H2,1H3/t18?,21-,24?/m0/s1.

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

5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 609.01 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 155186550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).