5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide

C36H29F5N10O3S2 — CID 123643283

IUPAC5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide
SMILESCCn1c(SC(CCC(=O)n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccnc(C(F)(F)F)c2)C(=O)Nc2ccccc2)nnc1-c1cc(F)ncc1F
InChIInChI=1S/C36H29F5N10O3S2/c1-2-50-32(24-18-28(38)43-19-25(24)37)47-48-34(50)56-26(33(54)45-23-11-7-4-8-12-23)13-14-30(53)51-31(21-15-16-42-27(17-21)36(39,40)41)46-49-35(51)55-20-29(52)44-22-9-5-3-6-10-22/h3-12,15-19,26H,2,13-14,20H2,1H3,(H,44,52)(H,45,54)
InChIKeyUVMJRAQMANDHKL-UHFFFAOYSA-N
MW808.82 g/mol
LogP7.26
Rot. Bonds14

About 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide

5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide (PubChem CID 123643283) has the molecular formula C36H29F5N10O3S2 and a molecular weight of 808.82 g/mol. Its IUPAC name is 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide.

Molecular Properties

Compound Name5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide
PubChem CID123643283
Molecular FormulaC36H29F5N10O3S2
Molecular Weight808.82 g/mol
Exact Mass808.18
IUPAC Name5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide
SMILESCCn1c(SC(CCC(=O)n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccnc(C(F)(F)F)c2)C(=O)Nc2ccccc2)nnc1-c1cc(F)ncc1F
InChIInChI=1S/C36H29F5N10O3S2/c1-2-50-32(24-18-28(38)43-19-25(24)37)47-48-34(50)56-26(33(54)45-23-11-7-4-8-12-23)13-14-30(53)51-31(21-15-16-42-27(17-21)36(39,40)41)46-49-35(51)55-20-29(52)44-22-9-5-3-6-10-22/h3-12,15-19,26H,2,13-14,20H2,1H3,(H,44,52)(H,45,54)
InChIKeyUVMJRAQMANDHKL-UHFFFAOYSA-N
XLogP7.26
TPSA162.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.82
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide?
The IUPAC name of 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide (CID 123643283) is 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide.
What is the SMILES notation for 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide?
The canonical SMILES for 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide is CCn1c(SC(CCC(=O)n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccnc(C(F)(F)F)c2)C(=O)Nc2ccccc2)nnc1-c1cc(F)ncc1F.
What is the InChIKey of 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide?
The InChIKey is UVMJRAQMANDHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F5N10O3S2/c1-2-50-32(24-18-28(38)43-19-25(24)37)47-48-34(50)56-26(33(54)45-23-11-7-4-8-12-23)13-14-30(53)51-31(21-15-16-42-27(17-21)36(39,40)41)46-49-35(51)55-20-29(52)44-22-9-5-3-6-10-22/h3-12,15-19,26H,2,13-14,20H2,1H3,(H,44,52)(H,45,54).
What are the key properties of 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide?
5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide has a molecular weight of 808.82 g/mol, XLogP of 7.26, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-4-yl]-2-[[5-(2,5-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-oxo-N-phenylpentanamide is sourced from PubChem (CID 123643283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).