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

C24H23F3N4O5S — CID 126688503

IUPACN-[1-(1,1-dioxothian-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/C24H23F3N4O5S/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/h1-5,12-13,17H,6-11,14H2,(H,28,29,33)
InChIKeyKWFXOQKAVSYIGV-UHFFFAOYSA-N
MW536.53 g/mol
LogP3.42
Rot. Bonds4

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

N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688503) has the molecular formula C24H23F3N4O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688503
Molecular FormulaC24H23F3N4O5S
Molecular Weight536.53 g/mol
Exact Mass536.13
IUPAC NameN-[1-(1,1-dioxothian-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/C24H23F3N4O5S/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/h1-5,12-13,17H,6-11,14H2,(H,28,29,33)
InChIKeyKWFXOQKAVSYIGV-UHFFFAOYSA-N
XLogP3.42
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-cyclohexyl-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126720068
N-[5-(3-oxomorpholin-4-yl)-1-propylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156570667
3-(difluoromethyl)-N-[5-(3-oxomorpholin-4-yl)-1-(thian-4-yl)benzimidazol-2-yl]benzamide
CID 156570692
3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126720214
N-(1-cyclohexyl-5-fluorobenzimidazol-2-yl)-3-(trifluoromethyl)benzamide
CID 138656728
N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126720219
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 159708026
N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688291
N-[6-cyano-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688485
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
N-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 140899980
ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688503) is N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(1,1-dioxothian-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-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KWFXOQKAVSYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5S/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/h1-5,12-13,17H,6-11,14H2,(H,28,29,33).
What are the key properties of N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 536.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).