3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide

C22H22F2N4O4 — CID 126688357

IUPAC3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C22H22F2N4O4/c23-19(24)14-4-1-5-15(12-14)20(30)26-21-25-17-13-16(27-9-3-11-32-22(27)31)6-7-18(17)28(21)8-2-10-29/h1,4-7,12-13,19,29H,2-3,8-11H2,(H,25,26,30)
InChIKeyFEVXTPBPIACUOY-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.96
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688357) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
PubChem CID126688357
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C22H22F2N4O4/c23-19(24)14-4-1-5-15(12-14)20(30)26-21-25-17-13-16(27-9-3-11-32-22(27)31)6-7-18(17)28(21)8-2-10-29/h1,4-7,12-13,19,29H,2-3,8-11H2,(H,25,26,30)
InChIKeyFEVXTPBPIACUOY-UHFFFAOYSA-N
XLogP3.96
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide (CID 126688357) is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
The InChIKey is FEVXTPBPIACUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c23-19(24)14-4-1-5-15(12-14)20(30)26-21-25-17-13-16(27-9-3-11-32-22(27)31)6-7-18(17)28(21)8-2-10-29/h1,4-7,12-13,19,29H,2-3,8-11H2,(H,25,26,30).
What are the key properties of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide has a molecular weight of 444.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).