3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C22H22F2N4O4 — CID 126688310

IUPAC3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C22H22F2N4O4/c23-20(24)14-3-1-4-15(11-14)21(31)26-22-25-17-12-16(27-8-10-32-13-19(27)30)5-6-18(17)28(22)7-2-9-29/h1,3-6,11-12,20,29H,2,7-10,13H2,(H,25,26,31)
InChIKeyGPVMQQVXMDPHRC-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.97
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688310) 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-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688310
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C22H22F2N4O4/c23-20(24)14-3-1-4-15(11-14)21(31)26-22-25-17-12-16(27-8-10-32-13-19(27)30)5-6-18(17)28(22)7-2-9-29/h1,3-6,11-12,20,29H,2,7-10,13H2,(H,25,26,31)
InChIKeyGPVMQQVXMDPHRC-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688310) is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is GPVMQQVXMDPHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c23-20(24)14-3-1-4-15(11-14)21(31)26-22-25-17-12-16(27-8-10-32-13-19(27)30)5-6-18(17)28(22)7-2-9-29/h1,3-6,11-12,20,29H,2,7-10,13H2,(H,25,26,31).
What are the key properties of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 444.44 g/mol, XLogP of 2.97, 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-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).