N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide

C28H26F3N5O5 — CID 126688392

IUPACN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(-c2ccn(CC(F)(F)F)c(=O)c2)c1
InChIInChI=1S/C28H26F3N5O5/c29-28(30,31)17-34-9-7-19(14-24(34)38)18-3-1-4-20(13-18)26(40)33-27-32-22-15-21(35-10-12-41-16-25(35)39)5-6-23(22)36(27)8-2-11-37/h1,3-7,9,13-15,37H,2,8,10-12,16-17H2,(H,32,33,40)
InChIKeyWYEYNBFATBFOBH-UHFFFAOYSA-N
MW569.54 g/mol
LogP3.43
Rot. Bonds8

About N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide

N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide (PubChem CID 126688392) has the molecular formula C28H26F3N5O5 and a molecular weight of 569.54 g/mol. Its IUPAC name is N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide
PubChem CID126688392
Molecular FormulaC28H26F3N5O5
Molecular Weight569.54 g/mol
Exact Mass569.19
IUPAC NameN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(-c2ccn(CC(F)(F)F)c(=O)c2)c1
InChIInChI=1S/C28H26F3N5O5/c29-28(30,31)17-34-9-7-19(14-24(34)38)18-3-1-4-20(13-18)26(40)33-27-32-22-15-21(35-10-12-41-16-25(35)39)5-6-23(22)36(27)8-2-11-37/h1,3-7,9,13-15,37H,2,8,10-12,16-17H2,(H,32,33,40)
InChIKeyWYEYNBFATBFOBH-UHFFFAOYSA-N
XLogP3.43
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide?
The IUPAC name of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide (CID 126688392) is N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide.
What is the SMILES notation for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide?
The canonical SMILES for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(-c2ccn(CC(F)(F)F)c(=O)c2)c1.
What is the InChIKey of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide?
The InChIKey is WYEYNBFATBFOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O5/c29-28(30,31)17-34-9-7-19(14-24(34)38)18-3-1-4-20(13-18)26(40)33-27-32-22-15-21(35-10-12-41-16-25(35)39)5-6-23(22)36(27)8-2-11-37/h1,3-7,9,13-15,37H,2,8,10-12,16-17H2,(H,32,33,40).
What are the key properties of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide?
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide has a molecular weight of 569.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide is sourced from PubChem (CID 126688392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).