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

C26H28F2N4O4 — CID 126688384

IUPAC3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCCC(CO)C1)c1cccc(C(F)F)c1
InChIInChI=1S/C26H28F2N4O4/c27-24(28)17-4-2-5-18(12-17)25(35)30-26-29-21-13-19(31-9-10-36-15-23(31)34)7-8-22(21)32(26)20-6-1-3-16(11-20)14-33/h2,4-5,7-8,12-13,16,20,24,33H,1,3,6,9-11,14-15H2,(H,29,30,35)
InChIKeyYKIULHPAZOJBCT-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.31
Rot. Bonds6

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

3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688384) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688384
Molecular FormulaC26H28F2N4O4
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC Name3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCCC(CO)C1)c1cccc(C(F)F)c1
InChIInChI=1S/C26H28F2N4O4/c27-24(28)17-4-2-5-18(12-17)25(35)30-26-29-21-13-19(31-9-10-36-15-23(31)34)7-8-22(21)32(26)20-6-1-3-16(11-20)14-33/h2,4-5,7-8,12-13,16,20,24,33H,1,3,6,9-11,14-15H2,(H,29,30,35)
InChIKeyYKIULHPAZOJBCT-UHFFFAOYSA-N
XLogP4.31
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10142476
N-[5-(2,2-dimethylpropanoylamino)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10207985
N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 21899142
4-fluoro-N-[1-methyl-2-(4-morpholinylmethyl)-1H-benzimidazol-5-yl]benzamide
CID 1251870
N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134132335
N-[1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134143736
N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134147625
N-[1-(4-hydroxycyclohexyl)-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134148508
US10213427, Example 4
CID 57386157
2-methoxy-N-{1-methyl-2-phenyl-5-[(4-phenyl-1-piperidinyl)carbonyl]-1H-benzimidazol-7-yl}acetamide
CID 42398694
N-[1-(4-hydroxycyclohexyl)-4-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134140222
[2-Benzyl-4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 9809194

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688384) is 3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCCC(CO)C1)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is YKIULHPAZOJBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c27-24(28)17-4-2-5-18(12-17)25(35)30-26-29-21-13-19(31-9-10-36-15-23(31)34)7-8-22(21)32(26)20-6-1-3-16(11-20)14-33/h2,4-5,7-8,12-13,16,20,24,33H,1,3,6,9-11,14-15H2,(H,29,30,35).
What are the key properties of 3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-[3-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 498.53 g/mol, XLogP of 4.31, 6 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-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).