[(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]oxymethyl 4-methylbenzoate;N-ethylethanamine

C35H36F2N6O3S — CID 70162090

About [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine

[(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]oxymethyl 4-methylbenzoate;N-ethylethanamine (PubChem CID 70162090) has the molecular formula C35H36F2N6O3S and a molecular weight of 658.78 g/mol. Its IUPAC name is [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine.

Molecular Properties

• Compound Name: [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine
• PubChem CID: 70162090
• Molecular Formula: C35H36F2N6O3S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.25
• IUPAC Name: [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine
• SMILES: CCNCC.Cc1ccc(C(=O)OCO[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)cc1
• InChI: InChI=1S/C31H25F2N5O3S.C4H11N/c1-20-3-7-24(8-4-20)30(39)40-19-41-31(16-38-18-35-17-36-38,26-12-11-25(32)13-27(26)33)21(2)29-37-28(15-42-29)23-9-5-22(14-34)6-10-23;1-3-5-4-2/h3-13,15,17-18,21H,16,19H2,1-2H3;5H,3-4H2,1-2H3/t21-,31+;/m0./s1
• InChIKey: MSNVIRQERIRYKL-VKVBQESRSA-N
• XLogP: 7.01
• TPSA: 114.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine?

The IUPAC name of [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine (CID 70162090) is [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine.

What is the SMILES notation for [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine?

The canonical SMILES for [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine is CCNCC.Cc1ccc(C(=O)OCO[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)cc1.

What is the InChIKey of [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine?

The InChIKey is MSNVIRQERIRYKL-VKVBQESRSA-N. The full InChI is InChI=1S/C31H25F2N5O3S.C4H11N/c1-20-3-7-24(8-4-20)30(39)40-19-41-31(16-38-18-35-17-36-38,26-12-11-25(32)13-27(26)33)21(2)29-37-28(15-42-29)23-9-5-22(14-34)6-10-23;1-3-5-4-2/h3-13,15,17-18,21H,16,19H2,1-2H3;5H,3-4H2,1-2H3/t21-,31+;/m0./s1.

What are the key properties of [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine?

[(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]oxymethyl 4-methylbenzoate;N-ethylethanamine has a molecular weight of 658.78 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]oxymethyl 4-methylbenzoate;N-ethylethanamine is sourced from PubChem (CID 70162090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).