6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C43H47FN8 — CID 66629537

IUPAC6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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)ccc1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C43H47FN8/c44-32-26-31(12-15-41(32)51-22-18-28(19-23-51)27-6-2-1-3-7-27)52-39(29-10-13-33-37(24-29)49-42(47-33)35-8-4-20-45-35)16-17-40(52)30-11-14-34-38(25-30)50-43(48-34)36-9-5-21-46-36/h1-3,6-7,10-15,24-26,28,35-36,39-40,45-46H,4-5,8-9,16-23H2,(H,47,49)(H,48,50)/t35-,36-,39+,40+/m0/s1
InChIKeyCBUCRDRIDVZPOF-JEGXQRANSA-N
MW694.90 g/mol
LogP8.89
Rot. Bonds7

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

6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66629537) has the molecular formula C43H47FN8 and a molecular weight of 694.90 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID66629537
Molecular FormulaC43H47FN8
Molecular Weight694.90 g/mol
Exact Mass694.39
IUPAC Name6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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)ccc1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C43H47FN8/c44-32-26-31(12-15-41(32)51-22-18-28(19-23-51)27-6-2-1-3-7-27)52-39(29-10-13-33-37(24-29)49-42(47-33)35-8-4-20-45-35)16-17-40(52)30-11-14-34-38(25-30)50-43(48-34)36-9-5-21-46-36/h1-3,6-7,10-15,24-26,28,35-36,39-40,45-46H,4-5,8-9,16-23H2,(H,47,49)(H,48,50)/t35-,36-,39+,40+/m0/s1
InChIKeyCBUCRDRIDVZPOF-JEGXQRANSA-N
XLogP8.89
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 58.89
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-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 66629537) is 6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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)ccc1N1CCC(c2ccccc2)CC1.
What is the InChIKey of 6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is CBUCRDRIDVZPOF-JEGXQRANSA-N. The full InChI is InChI=1S/C43H47FN8/c44-32-26-31(12-15-41(32)51-22-18-28(19-23-51)27-6-2-1-3-7-27)52-39(29-10-13-33-37(24-29)49-42(47-33)35-8-4-20-45-35)16-17-40(52)30-11-14-34-38(25-30)50-43(48-34)36-9-5-21-46-36/h1-3,6-7,10-15,24-26,28,35-36,39-40,45-46H,4-5,8-9,16-23H2,(H,47,49)(H,48,50)/t35-,36-,39+,40+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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 694.90 g/mol, XLogP of 8.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-1-[3-fluoro-4-(4-phenylpiperidin-1-yl)phenyl]-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 66629537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).