tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate

C26H27ClF3N7O4 — CID 159974179

About tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate

tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate (PubChem CID 159974179) has the molecular formula C26H27ClF3N7O4 and a molecular weight of 593.99 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate
• PubChem CID: 159974179
• Molecular Formula: C26H27ClF3N7O4
• Molecular Weight: 593.99 g/mol
• Exact Mass: 593.18
• IUPAC Name: tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate
• SMILES: CC(C)(C)OC(=O)CCc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C26H27ClF3N7O4/c1-25(2,3)41-22(39)9-6-16-10-11-31-12-19(16)37-15-32-21(33-37)14-36-24(40)35(13-20(38)26(28,29)30)23(34-36)17-4-7-18(27)8-5-17/h4-5,7-8,10-12,15,20,38H,6,9,13-14H2,1-3H3/t20-/m0/s1
• InChIKey: OEXZRSCNYMLGIC-FQEVSTJZSA-N
• XLogP: 3.59
• TPSA: 129.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate (CID 159974179) is tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate is CC(C)(C)OC(=O)CCc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

What is the InChIKey of tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate?

The InChIKey is OEXZRSCNYMLGIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27ClF3N7O4/c1-25(2,3)41-22(39)9-6-16-10-11-31-12-19(16)37-15-32-21(33-37)14-36-24(40)35(13-20(38)26(28,29)30)23(34-36)17-4-7-18(27)8-5-17/h4-5,7-8,10-12,15,20,38H,6,9,13-14H2,1-3H3/t20-/m0/s1.

What are the key properties of tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate?

tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate has a molecular weight of 593.99 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate is sourced from PubChem (CID 159974179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).