2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide

C27H19F4N5O2S — CID 3932789

IUPAC2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccccc1F)c1coc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C27H19F4N5O2S/c28-20-11-4-5-12-21(20)33-25(37)22-15-38-24(32-22)16-39-26-35-34-23(13-17-7-2-1-3-8-17)36(26)19-10-6-9-18(14-19)27(29,30)31/h1-12,14-15H,13,16H2,(H,33,37)
InChIKeyDLWFWGIKIALMBQ-UHFFFAOYSA-N
MW553.54 g/mol
LogP6.55
Rot. Bonds8

About 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide

2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 3932789) has the molecular formula C27H19F4N5O2S and a molecular weight of 553.54 g/mol. Its IUPAC name is 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID3932789
Molecular FormulaC27H19F4N5O2S
Molecular Weight553.54 g/mol
Exact Mass553.12
IUPAC Name2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccccc1F)c1coc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C27H19F4N5O2S/c28-20-11-4-5-12-21(20)33-25(37)22-15-38-24(32-22)16-39-26-35-34-23(13-17-7-2-1-3-8-17)36(26)19-10-6-9-18(14-19)27(29,30)31/h1-12,14-15H,13,16H2,(H,33,37)
InChIKeyDLWFWGIKIALMBQ-UHFFFAOYSA-N
XLogP6.55
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 4651774
N-(2-fluorophenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 42664044
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 1199277
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42768674
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4679624
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1198527
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 42798856
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide
CID 1198498
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 1199152
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 1199335
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 1199803
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 4541995

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide (CID 3932789) is 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccccc1F)c1coc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is DLWFWGIKIALMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2S/c28-20-11-4-5-12-21(20)33-25(37)22-15-38-24(32-22)16-39-26-35-34-23(13-17-7-2-1-3-8-17)36(26)19-10-6-9-18(14-19)27(29,30)31/h1-12,14-15H,13,16H2,(H,33,37).
What are the key properties of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide?
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3932789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).