6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C44H48F2N8 — CID 66630548

IUPAC6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C44H48F2N8/c45-32-25-31(26-33(46)42(32)53-20-16-28(17-21-53)22-27-6-2-1-3-7-27)54-40(29-10-12-34-38(23-29)51-43(49-34)36-8-4-18-47-36)14-15-41(54)30-11-13-35-39(24-30)52-44(50-35)37-9-5-19-48-37/h1-3,6-7,10-13,23-26,28,36-37,40-41,47-48H,4-5,8-9,14-22H2,(H,49,51)(H,50,52)/t36-,37-,40+,41+/m0/s1
InChIKeyCEQLZWLDDKTKRU-TZRMAZRKSA-N
MW726.92 g/mol
LogP9.11
Rot. Bonds8

About 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66630548) has the molecular formula C44H48F2N8 and a molecular weight of 726.92 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID66630548
Molecular FormulaC44H48F2N8
Molecular Weight726.92 g/mol
Exact Mass726.40
IUPAC Name6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C44H48F2N8/c45-32-25-31(26-33(46)42(32)53-20-16-28(17-21-53)22-27-6-2-1-3-7-27)54-40(29-10-12-34-38(23-29)51-43(49-34)36-8-4-18-47-36)14-15-41(54)30-11-13-35-39(24-30)52-44(50-35)37-9-5-19-48-37/h1-3,6-7,10-13,23-26,28,36-37,40-41,47-48H,4-5,8-9,14-22H2,(H,49,51)(H,50,52)/t36-,37-,40+,41+/m0/s1
InChIKeyCEQLZWLDDKTKRU-TZRMAZRKSA-N
XLogP9.11
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 66630548) is 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is CEQLZWLDDKTKRU-TZRMAZRKSA-N. The full InChI is InChI=1S/C44H48F2N8/c45-32-25-31(26-33(46)42(32)53-20-16-28(17-21-53)22-27-6-2-1-3-7-27)54-40(29-10-12-34-38(23-29)51-43(49-34)36-8-4-18-47-36)14-15-41(54)30-11-13-35-39(24-30)52-44(50-35)37-9-5-19-48-37/h1-3,6-7,10-13,23-26,28,36-37,40-41,47-48H,4-5,8-9,14-22H2,(H,49,51)(H,50,52)/t36-,37-,40+,41+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 726.92 g/mol, XLogP of 9.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-1-[4-(4-benzylpiperidin-1-yl)-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 66630548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).