5-(4-chlorophenyl)-2-[[1-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C27H27ClF3N7O4 — CID 155165607

About 5-(4-chlorophenyl)-2-[[1-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-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-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 155165607) has the molecular formula C27H27ClF3N7O4 and a molecular weight of 606.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-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-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 155165607
• Molecular Formula: C27H27ClF3N7O4
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.18
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: COC1CCCN(C(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)C1
• InChI: InChI=1S/C27H27ClF3N7O4/c1-42-19-5-4-12-35(13-19)25(40)20-6-2-3-7-21(20)38-16-32-23(33-38)15-37-26(41)36(14-22(39)27(29,30)31)24(34-37)17-8-10-18(28)11-9-17/h2-3,6-11,16,19,22,39H,4-5,12-15H2,1H3/t19?,22-/m0/s1
• InChIKey: DBORBJLCASEQTK-BPARTEKVSA-N
• XLogP: 3.17
• TPSA: 120.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-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-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 155165607) is 5-(4-chlorophenyl)-2-[[1-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-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-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-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-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is COC1CCCN(C(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)C1.

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

The InChIKey is DBORBJLCASEQTK-BPARTEKVSA-N. The full InChI is InChI=1S/C27H27ClF3N7O4/c1-42-19-5-4-12-35(13-19)25(40)20-6-2-3-7-21(20)38-16-32-23(33-38)15-37-26(41)36(14-22(39)27(29,30)31)24(34-37)17-8-10-18(28)11-9-17/h2-3,6-11,16,19,22,39H,4-5,12-15H2,1H3/t19?,22-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-[[1-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-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-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-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 606.01 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-[2-(3-methoxypiperidine-1-carbonyl)phenyl]-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 155165607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).