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RQHFIUJKVMFMRZ-UHFFFAOYSA-N

C20H18F3N5O5S — CID 155083834

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NCCS(C)(=O)=O)ccc21
InChIInChI=1S/C20H18F3N5O5S/c1-28-15-6-3-11(17(29)24-7-8-34(2,30)31)9-14(15)25-18(28)27-19-26-13-5-4-12(10-16(13)32-19)33-20(21,22)23/h3-6,9-10H,7-8H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyRQHFIUJKVMFMRZ-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.13
Rot. Bonds7

About RQHFIUJKVMFMRZ-UHFFFAOYSA-N

RQHFIUJKVMFMRZ-UHFFFAOYSA-N (PubChem CID 155083834) has the molecular formula C20H18F3N5O5S and a molecular weight of 497.46 g/mol. Its IUPAC name is 1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameRQHFIUJKVMFMRZ-UHFFFAOYSA-N
PubChem CID155083834
Molecular FormulaC20H18F3N5O5S
Molecular Weight497.46 g/mol
Exact Mass497.10
IUPAC Name1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NCCS(C)(=O)=O)ccc21
InChIInChI=1S/C20H18F3N5O5S/c1-28-15-6-3-11(17(29)24-7-8-34(2,30)31)9-14(15)25-18(28)27-19-26-13-5-4-12(10-16(13)32-19)33-20(21,22)23/h3-6,9-10H,7-8H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyRQHFIUJKVMFMRZ-UHFFFAOYSA-N
XLogP3.13
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of RQHFIUJKVMFMRZ-UHFFFAOYSA-N?
The IUPAC name of RQHFIUJKVMFMRZ-UHFFFAOYSA-N (CID 155083834) is 1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for RQHFIUJKVMFMRZ-UHFFFAOYSA-N?
The canonical SMILES for RQHFIUJKVMFMRZ-UHFFFAOYSA-N is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NCCS(C)(=O)=O)ccc21.
What is the InChIKey of RQHFIUJKVMFMRZ-UHFFFAOYSA-N?
The InChIKey is RQHFIUJKVMFMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5S/c1-28-15-6-3-11(17(29)24-7-8-34(2,30)31)9-14(15)25-18(28)27-19-26-13-5-4-12(10-16(13)32-19)33-20(21,22)23/h3-6,9-10H,7-8H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of RQHFIUJKVMFMRZ-UHFFFAOYSA-N?
RQHFIUJKVMFMRZ-UHFFFAOYSA-N has a molecular weight of 497.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for RQHFIUJKVMFMRZ-UHFFFAOYSA-N is sourced from PubChem (CID 155083834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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