ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C27H33F4N3O4 — CID 145277957

IUPACethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC.CCCOC(C(C)=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC(C)(F)CO
InChIInChI=1S/C25H27F4N3O4.C2H6/c1-4-10-36-21(15(2)34)16-8-9-20-19(12-16)30-23(32(20)13-24(3,26)14-33)31-22(35)17-6-5-7-18(11-17)25(27,28)29;1-2/h5-9,11-12,21,33H,4,10,13-14H2,1-3H3,(H,30,31,35);1-2H3
InChIKeySBLLIRHQPBVOMG-UHFFFAOYSA-N
MW539.57 g/mol
LogP6.11
Rot. Bonds10

About ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 145277957) has the molecular formula C27H33F4N3O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID145277957
Molecular FormulaC27H33F4N3O4
Molecular Weight539.57 g/mol
Exact Mass539.24
IUPAC Nameethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC.CCCOC(C(C)=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC(C)(F)CO
InChIInChI=1S/C25H27F4N3O4.C2H6/c1-4-10-36-21(15(2)34)16-8-9-20-19(12-16)30-23(32(20)13-24(3,26)14-33)31-22(35)17-6-5-7-18(11-17)25(27,28)29;1-2/h5-9,11-12,21,33H,4,10,13-14H2,1-3H3,(H,30,31,35);1-2H3
InChIKeySBLLIRHQPBVOMG-UHFFFAOYSA-N
XLogP6.11
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Brd4770
CID 72193870
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10114595
N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10142476
1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate
CID 2306849
[2-(Diethylamino)-2-oxoethyl] 1-methyl-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 11279761
[2-(Diethylamino)-2-oxoethyl] 3-methyl-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 60144430
N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134132335
N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134147625
N-[5-(ethoxymethyl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134150559
methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 118311031
N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 126726540

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 145277957) is ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC.CCCOC(C(C)=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC(C)(F)CO.
What is the InChIKey of ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is SBLLIRHQPBVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O4.C2H6/c1-4-10-36-21(15(2)34)16-8-9-20-19(12-16)30-23(32(20)13-24(3,26)14-33)31-22(35)17-6-5-7-18(11-17)25(27,28)29;1-2/h5-9,11-12,21,33H,4,10,13-14H2,1-3H3,(H,30,31,35);1-2H3.
What are the key properties of ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 539.57 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 145277957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).