[2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate

C31H25Cl2F2N5O3S — CID 142626602

About [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate

[2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate (PubChem CID 142626602) has the molecular formula C31H25Cl2F2N5O3S and a molecular weight of 656.54 g/mol. Its IUPAC name is [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate
• PubChem CID: 142626602
• Molecular Formula: C31H25Cl2F2N5O3S
• Molecular Weight: 656.54 g/mol
• Exact Mass: 655.10
• IUPAC Name: [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1c(Cl)cc(CN2C=NN(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)C2)cc1Cl
• InChI: InChI=1S/C31H25Cl2F2N5O3S/c1-18(30-38-28(14-44-30)22-5-3-20(12-36)4-6-22)31(42,24-8-7-23(34)11-27(24)35)15-40-17-39(16-37-40)13-21-9-25(32)29(26(33)10-21)43-19(2)41/h3-11,14,16,18,42H,13,15,17H2,1-2H3/t18-,31+/m0/s1
• InChIKey: JREVYSZLILAREY-FZEVHQGJSA-N
• XLogP: 6.90
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.54
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate?

The IUPAC name of [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate (CID 142626602) is [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate.

What is the SMILES notation for [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate?

The canonical SMILES for [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate is CC(=O)Oc1c(Cl)cc(CN2C=NN(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)C2)cc1Cl.

What is the InChIKey of [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate?

The InChIKey is JREVYSZLILAREY-FZEVHQGJSA-N. The full InChI is InChI=1S/C31H25Cl2F2N5O3S/c1-18(30-38-28(14-44-30)22-5-3-20(12-36)4-6-22)31(42,24-8-7-23(34)11-27(24)35)15-40-17-39(16-37-40)13-21-9-25(32)29(26(33)10-21)43-19(2)41/h3-11,14,16,18,42H,13,15,17H2,1-2H3/t18-,31+/m0/s1.

What are the key properties of [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate?

[2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate has a molecular weight of 656.54 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate is sourced from PubChem (CID 142626602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).