N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide

C15H18F3N3O — CID 95155727

IUPACN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
SMILESCC[C@@H](C)[C@H](NC(=O)CC(F)(F)F)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H18F3N3O/c1-3-9(2)13(21-12(22)8-15(16,17)18)14-19-10-6-4-5-7-11(10)20-14/h4-7,9,13H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13+/m1/s1
InChIKeyRUOLLNNGVRSGNN-RNCFNFMXSA-N
MW313.32 g/mol
LogP3.72
Rot. Bonds5

About N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide

N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide (PubChem CID 95155727) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
PubChem CID95155727
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC NameN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
SMILESCC[C@@H](C)[C@H](NC(=O)CC(F)(F)F)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H18F3N3O/c1-3-9(2)13(21-12(22)8-15(16,17)18)14-19-10-6-4-5-7-11(10)20-14/h4-7,9,13H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13+/m1/s1
InChIKeyRUOLLNNGVRSGNN-RNCFNFMXSA-N
XLogP3.72
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate
CID 51087826
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(2-fluorophenoxy)acetamide
CID 55862665
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 94494989
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide
CID 94613958
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55814528
2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51960117
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94613997
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-sulfamoylphenyl)acetamide
CID 56552652
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-morpholin-4-ylacetamide
CID 97341345

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide (CID 95155727) is N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide is CC[C@@H](C)[C@H](NC(=O)CC(F)(F)F)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide?
The InChIKey is RUOLLNNGVRSGNN-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-3-9(2)13(21-12(22)8-15(16,17)18)14-19-10-6-4-5-7-11(10)20-14/h4-7,9,13H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide?
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide has a molecular weight of 313.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 95155727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).