2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol

C34H33FN4O — CID 164884015

IUPAC2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)CN([C@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H33FN4O/c1-38-16-14-24(15-17-38)22-6-8-23(9-7-22)25-10-11-26-20-39(21-27(26)18-25)33(29-19-28(35)12-13-32(29)40)34-36-30-4-2-3-5-31(30)37-34/h2-13,18-19,24,33,40H,14-17,20-21H2,1H3,(H,36,37)/t33-/m0/s1
InChIKeyHJICFRKVLBLQKX-XIFFEERXSA-N
MW532.66 g/mol
LogP6.99
Rot. Bonds5

About 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol

2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol (PubChem CID 164884015) has the molecular formula C34H33FN4O and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
PubChem CID164884015
Molecular FormulaC34H33FN4O
Molecular Weight532.66 g/mol
Exact Mass532.26
IUPAC Name2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)CN([C@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C34H33FN4O/c1-38-16-14-24(15-17-38)22-6-8-23(9-7-22)25-10-11-26-20-39(21-27(26)18-25)33(29-19-28(35)12-13-32(29)40)34-36-30-4-2-3-5-31(30)37-34/h2-13,18-19,24,33,40H,14-17,20-21H2,1H3,(H,36,37)/t33-/m0/s1
InChIKeyHJICFRKVLBLQKX-XIFFEERXSA-N
XLogP6.99
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-(1,1'-biphenyl)-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
CID 1504
2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate
CID 135559082
2-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 9840849
2-[[4-[(2,6-difluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10316274
2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10472142
{amino[6-fluoro-2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium
CID 135559081
2-[5-(2-aminoethyl)-2-hydroxy-3-phenylphenyl]-3H-benzimidazole-5-carboximidamide
CID 447506
2-[[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10042818
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
CID 10337265
2-[3-(5-fluoro-2-hydroxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 136094843
Cra_23653
CID 135559095
4-(Benzimidazol-2-ylamino)-2,6-bis[(diethylamino)methyl]phenol
CID 3292638

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol?
The IUPAC name of 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol (CID 164884015) is 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol?
The canonical SMILES for 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol is CN1CCC(c2ccc(-c3ccc4c(c3)CN([C@H](c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.
What is the InChIKey of 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol?
The InChIKey is HJICFRKVLBLQKX-XIFFEERXSA-N. The full InChI is InChI=1S/C34H33FN4O/c1-38-16-14-24(15-17-38)22-6-8-23(9-7-22)25-10-11-26-20-39(21-27(26)18-25)33(29-19-28(35)12-13-32(29)40)34-36-30-4-2-3-5-31(30)37-34/h2-13,18-19,24,33,40H,14-17,20-21H2,1H3,(H,36,37)/t33-/m0/s1.
What are the key properties of 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol?
2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol has a molecular weight of 532.66 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 164884015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).