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

C22H23F2N5O3 — CID 126688276

IUPAC3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCCNC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C22H23F2N5O3/c23-19(24)14-4-1-5-15(12-14)20(31)27-21-26-17-13-16(28-9-2-8-25-22(28)32)6-7-18(17)29(21)10-3-11-30/h1,4-7,12-13,19,30H,2-3,8-11H2,(H,25,32)(H,26,27,31)
InChIKeyYSDLTIOBPNRSBH-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.53
Rot. Bonds7

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

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688276) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide
PubChem CID126688276
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCCNC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C22H23F2N5O3/c23-19(24)14-4-1-5-15(12-14)20(31)27-21-26-17-13-16(28-9-2-8-25-22(28)32)6-7-18(17)29(21)10-3-11-30/h1,4-7,12-13,19,30H,2-3,8-11H2,(H,25,32)(H,26,27,31)
InChIKeyYSDLTIOBPNRSBH-UHFFFAOYSA-N
XLogP3.53
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide (CID 126688276) is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCCNC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide?
The InChIKey is YSDLTIOBPNRSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c23-19(24)14-4-1-5-15(12-14)20(31)27-21-26-17-13-16(28-9-2-8-25-22(28)32)6-7-18(17)29(21)10-3-11-30/h1,4-7,12-13,19,30H,2-3,8-11H2,(H,25,32)(H,26,27,31).
What are the key properties of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide has a molecular weight of 443.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).