(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile

C22H20F3N5O — CID 135587922

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile
SMILESN#C/C(=C(/O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)15-4-3-5-16(12-15)30-10-8-29(9-11-30)14-20(31)17(13-26)21-27-18-6-1-2-7-19(18)28-21/h1-7,12,31H,8-11,14H2,(H,27,28)/b20-17-
InChIKeyJVOKDNASVAOSHW-JZJYNLBNSA-N
MW427.43 g/mol
LogP4.20
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile (PubChem CID 135587922) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile
PubChem CID135587922
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile
SMILESN#C/C(=C(/O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)15-4-3-5-16(12-15)30-10-8-29(9-11-30)14-20(31)17(13-26)21-27-18-6-1-2-7-19(18)28-21/h1-7,12,31H,8-11,14H2,(H,27,28)/b20-17-
InChIKeyJVOKDNASVAOSHW-JZJYNLBNSA-N
XLogP4.20
TPSA79.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
CID 135761629
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4318139
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile
CID 135932925
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 3904142
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 6147066
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571893
1-[(Z)-2-methyl-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1376188
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
N-(2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466887

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile (CID 135587922) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile is N#C/C(=C(/O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile?
The InChIKey is JVOKDNASVAOSHW-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)15-4-3-5-16(12-15)30-10-8-29(9-11-30)14-20(31)17(13-26)21-27-18-6-1-2-7-19(18)28-21/h1-7,12,31H,8-11,14H2,(H,27,28)/b20-17-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile has a molecular weight of 427.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile is sourced from PubChem (CID 135587922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).