1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate

C37H34F2N6O6S — CID 70161706

About 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate

1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 70161706) has the molecular formula C37H34F2N6O6S and a molecular weight of 728.78 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

• Compound Name: 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate
• PubChem CID: 70161706
• Molecular Formula: C37H34F2N6O6S
• Molecular Weight: 728.78 g/mol
• Exact Mass: 728.22
• IUPAC Name: 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate
• SMILES: CC(OC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1)OC(=O)c1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C37H34F2N6O6S/c1-24(34-43-33(20-52-34)28-7-3-26(18-40)4-8-28)37(21-45-23-41-22-42-45,31-12-11-30(38)17-32(31)39)51-36(47)50-25(2)49-35(46)29-9-5-27(6-10-29)19-44-13-15-48-16-14-44/h3-12,17,20,22-25H,13-16,19,21H2,1-2H3/t24-,25?,37+/m0/s1
• InChIKey: FKGIFYYDERBVRC-YSZSTNGFSA-N
• XLogP: 6.44
• TPSA: 141.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate?

The IUPAC name of 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate (CID 70161706) is 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate.

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

The canonical SMILES for 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate is CC(OC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1)OC(=O)c1ccc(CN2CCOCC2)cc1.

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

The InChIKey is FKGIFYYDERBVRC-YSZSTNGFSA-N. The full InChI is InChI=1S/C37H34F2N6O6S/c1-24(34-43-33(20-52-34)28-7-3-26(18-40)4-8-28)37(21-45-23-41-22-42-45,31-12-11-30(38)17-32(31)39)51-36(47)50-25(2)49-35(46)29-9-5-27(6-10-29)19-44-13-15-48-16-14-44/h3-12,17,20,22-25H,13-16,19,21H2,1-2H3/t24-,25?,37+/m0/s1.

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

1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 728.78 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 70161706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).