(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile

C22H23FN5O+ — CID 135571742

IUPAC(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
SMILESC[C@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O/c1-15(27-10-12-28(13-11-27)17-8-6-16(23)7-9-17)21(29)18(14-24)22-25-19-4-2-3-5-20(19)26-22/h2-9,15,29H,10-13H2,1H3,(H,25,26)/p+1/b21-18-/t15-/m1/s1
InChIKeyDCXXOOGLRKSERA-XAIYEJPOSA-O
MW392.46 g/mol
LogP2.29
Rot. Bonds4

About (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile

(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile (PubChem CID 135571742) has the molecular formula C22H23FN5O+ and a molecular weight of 392.46 g/mol. Its IUPAC name is (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
PubChem CID135571742
Molecular FormulaC22H23FN5O+
Molecular Weight392.46 g/mol
Exact Mass392.19
IUPAC Name(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
SMILESC[C@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O/c1-15(27-10-12-28(13-11-27)17-8-6-16(23)7-9-17)21(29)18(14-24)22-25-19-4-2-3-5-20(19)26-22/h2-9,15,29H,10-13H2,1H3,(H,25,26)/p+1/b21-18-/t15-/m1/s1
InChIKeyDCXXOOGLRKSERA-XAIYEJPOSA-O
XLogP2.29
TPSA80.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571893
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571567
(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135779747
(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 137317936
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
CID 135779678
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile (CID 135571742) is (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile is C[C@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The InChIKey is DCXXOOGLRKSERA-XAIYEJPOSA-O. The full InChI is InChI=1S/C22H22FN5O/c1-15(27-10-12-28(13-11-27)17-8-6-16(23)7-9-17)21(29)18(14-24)22-25-19-4-2-3-5-20(19)26-22/h2-9,15,29H,10-13H2,1H3,(H,25,26)/p+1/b21-18-/t15-/m1/s1.
What are the key properties of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile has a molecular weight of 392.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135571742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).