N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C24H24F4N4O4 — CID 126689316

IUPACN-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC(C)(F)CO)C1=O
InChIInChI=1S/C24H24F4N4O4/c1-23(25,13-33)12-32-18-7-6-14(19-21(35)31(2)8-9-36-19)11-17(18)29-22(32)30-20(34)15-4-3-5-16(10-15)24(26,27)28/h3-7,10-11,19,33H,8-9,12-13H2,1-2H3,(H,29,30,34)
InChIKeyZDEBJLOYQWCRRC-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.56
Rot. Bonds6

About N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126689316) has the molecular formula C24H24F4N4O4 and a molecular weight of 508.47 g/mol. Its IUPAC name is N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126689316
Molecular FormulaC24H24F4N4O4
Molecular Weight508.47 g/mol
Exact Mass508.17
IUPAC NameN-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC(C)(F)CO)C1=O
InChIInChI=1S/C24H24F4N4O4/c1-23(25,13-33)12-32-18-7-6-14(19-21(35)31(2)8-9-36-19)11-17(18)29-22(32)30-20(34)15-4-3-5-16(10-15)24(26,27)28/h3-7,10-11,19,33H,8-9,12-13H2,1-2H3,(H,29,30,34)
InChIKeyZDEBJLOYQWCRRC-UHFFFAOYSA-N
XLogP3.56
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126689316) is N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC(C)(F)CO)C1=O.
What is the InChIKey of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZDEBJLOYQWCRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O4/c1-23(25,13-33)12-32-18-7-6-14(19-21(35)31(2)8-9-36-19)11-17(18)29-22(32)30-20(34)15-4-3-5-16(10-15)24(26,27)28/h3-7,10-11,19,33H,8-9,12-13H2,1-2H3,(H,29,30,34).
What are the key properties of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 508.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126689316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).