N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C24H25F3N4O5S — CID 126688501

IUPACN-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCS(O)(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O5S/c25-24(26,27)16-3-1-2-15(12-16)22(33)29-23-28-19-13-18(30-8-9-36-14-21(30)32)4-5-20(19)31(23)17-6-10-37(34,35)11-7-17/h1-5,12-13,17,34-35H,6-11,14H2,(H,28,29,33)
InChIKeyARGSJSNTJDSGND-UHFFFAOYSA-N
MW538.55 g/mol
LogP4.76
Rot. Bonds4

About N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688501) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688501
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC NameN-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCS(O)(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O5S/c25-24(26,27)16-3-1-2-15(12-16)22(33)29-23-28-19-13-18(30-8-9-36-14-21(30)32)4-5-20(19)31(23)17-6-10-37(34,35)11-7-17/h1-5,12-13,17,34-35H,6-11,14H2,(H,28,29,33)
InChIKeyARGSJSNTJDSGND-UHFFFAOYSA-N
XLogP4.76
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688501) is N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCS(O)(O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ARGSJSNTJDSGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c25-24(26,27)16-3-1-2-15(12-16)22(33)29-23-28-19-13-18(30-8-9-36-14-21(30)32)4-5-20(19)31(23)17-6-10-37(34,35)11-7-17/h1-5,12-13,17,34-35H,6-11,14H2,(H,28,29,33).
What are the key properties of N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 538.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).