[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate

C36H35F2N5O3S — CID 59880300

About [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate

[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate (PubChem CID 59880300) has the molecular formula C36H35F2N5O3S and a molecular weight of 655.77 g/mol. Its IUPAC name is [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate.

Molecular Properties

• Compound Name: [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate
• PubChem CID: 59880300
• Molecular Formula: C36H35F2N5O3S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.24
• IUPAC Name: [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate
• SMILES: CCC(CC)Cc1cccc(C(=O)OCOC(Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1
• InChI: InChI=1S/C36H35F2N5O3S/c1-4-25(5-2)15-27-7-6-8-29(16-27)35(44)45-23-46-36(20-43-22-40-21-41-43,31-14-13-30(37)17-32(31)38)24(3)34-42-33(19-47-34)28-11-9-26(18-39)10-12-28/h6-14,16-17,19,21-22,24-25H,4-5,15,20,23H2,1-3H3/t24-,36?/m0/s1
• InChIKey: KTCOXAAGOLGLPT-YIDLWOTISA-N
• XLogP: 8.06
• TPSA: 102.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate?

The IUPAC name of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate (CID 59880300) is [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate.

What is the SMILES notation for [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate?

The canonical SMILES for [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate is CCC(CC)Cc1cccc(C(=O)OCOC(Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.

What is the InChIKey of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate?

The InChIKey is KTCOXAAGOLGLPT-YIDLWOTISA-N. The full InChI is InChI=1S/C36H35F2N5O3S/c1-4-25(5-2)15-27-7-6-8-29(16-27)35(44)45-23-46-36(20-43-22-40-21-41-43,31-14-13-30(37)17-32(31)38)24(3)34-42-33(19-47-34)28-11-9-26(18-39)10-12-28/h6-14,16-17,19,21-22,24-25H,4-5,15,20,23H2,1-3H3/t24-,36?/m0/s1.

What are the key properties of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate?

[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate has a molecular weight of 655.77 g/mol, XLogP of 8.06, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate is sourced from PubChem (CID 59880300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).