2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide

C16H17F2N3O — CID 166280150

IUPAC2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide
SMILESO=C(C[C@@H]1CC=CCC1)NCc1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C16H17F2N3O/c17-11-6-7-12-16(15(11)18)21-13(20-12)9-19-14(22)8-10-4-2-1-3-5-10/h1-2,6-7,10H,3-5,8-9H2,(H,19,22)(H,20,21)/t10-/m1/s1
InChIKeyIMNYUKNJAIKPSH-SNVBAGLBSA-N
MW305.33 g/mol
LogP3.20
Rot. Bonds4

About 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide

2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide (PubChem CID 166280150) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide
PubChem CID166280150
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide
SMILESO=C(C[C@@H]1CC=CCC1)NCc1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C16H17F2N3O/c17-11-6-7-12-16(15(11)18)21-13(20-12)9-19-14(22)8-10-4-2-1-3-5-10/h1-2,6-7,10H,3-5,8-9H2,(H,19,22)(H,20,21)/t10-/m1/s1
InChIKeyIMNYUKNJAIKPSH-SNVBAGLBSA-N
XLogP3.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-4-fluoro-1H-pyrazole-3-carboxamide
CID 166280144
2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-fluoroacetamide
CID 167927042
2-(cyclopropylmethyl)-4,5-difluoro-1H-benzimidazole
CID 112556693
N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(oxolan-3-yl)acetamide
CID 122572647
2-amino-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 167988961
N-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 110477254
2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-4,5-difluoro-1H-benzimidazole
CID 115911841
3-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]-1,1-dimethylurea
CID 110478751
N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-2-[(3R)-oxan-3-yl]acetamide
CID 125177499
2-(cyclopropylmethylamino)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide;dihydrochloride
CID 119885380
2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole
CID 112556642
1-cyclohex-3-en-1-ylbut-3-en-2-one
CID 130029424

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide (CID 166280150) is 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide is O=C(C[C@@H]1CC=CCC1)NCc1nc2c(F)c(F)ccc2[nH]1.
What is the InChIKey of 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide?
The InChIKey is IMNYUKNJAIKPSH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17F2N3O/c17-11-6-7-12-16(15(11)18)21-13(20-12)9-19-14(22)8-10-4-2-1-3-5-10/h1-2,6-7,10H,3-5,8-9H2,(H,19,22)(H,20,21)/t10-/m1/s1.
What are the key properties of 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide?
2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide has a molecular weight of 305.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 166280150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).