2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide

C22H24FN5O — CID 164695309

IUPAC2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide
SMILESCC1(C)[C@H]2CC=C(c3nc4cc(C(=O)NCCc5cnc[nH]5)c(F)cc4[nH]3)[C@@H]1C2
InChIInChI=1S/C22H24FN5O/c1-22(2)12-3-4-14(16(22)7-12)20-27-18-8-15(17(23)9-19(18)28-20)21(29)25-6-5-13-10-24-11-26-13/h4,8-12,16H,3,5-7H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t12-,16-/m0/s1
InChIKeyCWUVKIWGGZZZTJ-LRDDRELGSA-N
MW393.47 g/mol
LogP3.85
Rot. Bonds5

About 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide

2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide (PubChem CID 164695309) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide
PubChem CID164695309
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide
SMILESCC1(C)[C@H]2CC=C(c3nc4cc(C(=O)NCCc5cnc[nH]5)c(F)cc4[nH]3)[C@@H]1C2
InChIInChI=1S/C22H24FN5O/c1-22(2)12-3-4-14(16(22)7-12)20-27-18-8-15(17(23)9-19(18)28-20)21(29)25-6-5-13-10-24-11-26-13/h4,8-12,16H,3,5-7H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t12-,16-/m0/s1
InChIKeyCWUVKIWGGZZZTJ-LRDDRELGSA-N
XLogP3.85
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide (CID 164695309) is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide is CC1(C)[C@H]2CC=C(c3nc4cc(C(=O)NCCc5cnc[nH]5)c(F)cc4[nH]3)[C@@H]1C2.
What is the InChIKey of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide?
The InChIKey is CWUVKIWGGZZZTJ-LRDDRELGSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-22(2)12-3-4-14(16(22)7-12)20-27-18-8-15(17(23)9-19(18)28-20)21(29)25-6-5-13-10-24-11-26-13/h4,8-12,16H,3,5-7H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t12-,16-/m0/s1.
What are the key properties of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide?
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 164695309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).