3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C24H26F2N4O5 — CID 126688258

IUPAC3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2C(C)CCO
InChIInChI=1S/C24H26F2N4O5/c1-14(6-8-31)30-18-12-20(34-2)19(29-7-9-35-13-21(29)32)11-17(18)27-24(30)28-23(33)16-5-3-4-15(10-16)22(25)26/h3-5,10-12,14,22,31H,6-9,13H2,1-2H3,(H,27,28,33)
InChIKeyNCXJISVSSGUYGP-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.54
Rot. Bonds8

About 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688258) has the molecular formula C24H26F2N4O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688258
Molecular FormulaC24H26F2N4O5
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2C(C)CCO
InChIInChI=1S/C24H26F2N4O5/c1-14(6-8-31)30-18-12-20(34-2)19(29-7-9-35-13-21(29)32)11-17(18)27-24(30)28-23(33)16-5-3-4-15(10-16)22(25)26/h3-5,10-12,14,22,31H,6-9,13H2,1-2H3,(H,27,28,33)
InChIKeyNCXJISVSSGUYGP-UHFFFAOYSA-N
XLogP3.54
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688258) is 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is COc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2C(C)CCO.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is NCXJISVSSGUYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O5/c1-14(6-8-31)30-18-12-20(34-2)19(29-7-9-35-13-21(29)32)11-17(18)27-24(30)28-23(33)16-5-3-4-15(10-16)22(25)26/h3-5,10-12,14,22,31H,6-9,13H2,1-2H3,(H,27,28,33).
What are the key properties of 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 488.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).