3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C46H42F2N6O2 — CID 67889147

IUPAC3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)CCc6ccccc6F)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C46H42F2N6O2/c47-35-9-3-1-7-31(35)19-23-43(55)53-25-5-11-41(53)45-49-37-21-17-33(27-39(37)51-45)29-13-15-30(16-14-29)34-18-22-38-40(28-34)52-46(50-38)42-12-6-26-54(42)44(56)24-20-32-8-2-4-10-36(32)48/h1-4,7-10,13-18,21-22,27-28,41-42H,5-6,11-12,19-20,23-26H2,(H,49,51)(H,50,52)/t41-,42-/m0/s1
InChIKeyBHPXJJJNDAYGAH-COCZKOEFSA-N
MW748.88 g/mol
LogP9.64
Rot. Bonds10

About 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 67889147) has the molecular formula C46H42F2N6O2 and a molecular weight of 748.88 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID67889147
Molecular FormulaC46H42F2N6O2
Molecular Weight748.88 g/mol
Exact Mass748.33
IUPAC Name3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)CCc6ccccc6F)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C46H42F2N6O2/c47-35-9-3-1-7-31(35)19-23-43(55)53-25-5-11-41(53)45-49-37-21-17-33(27-39(37)51-45)29-13-15-30(16-14-29)34-18-22-38-40(28-34)52-46(50-38)42-12-6-26-54(42)44(56)24-20-32-8-2-4-10-36(32)48/h1-4,7-10,13-18,21-22,27-28,41-42H,5-6,11-12,19-20,23-26H2,(H,49,51)(H,50,52)/t41-,42-/m0/s1
InChIKeyBHPXJJJNDAYGAH-COCZKOEFSA-N
XLogP9.64
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212
3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane
CID 161235105
2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 123342427
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 48997075
1-[3-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 95868023
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262357
N-tert-butyl-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 141292306
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262213
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 67889147) is 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccccc1F)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)CCc6ccccc6F)[nH]c5c4)cc3)cc2[nH]1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BHPXJJJNDAYGAH-COCZKOEFSA-N. The full InChI is InChI=1S/C46H42F2N6O2/c47-35-9-3-1-7-31(35)19-23-43(55)53-25-5-11-41(53)45-49-37-21-17-33(27-39(37)51-45)29-13-15-30(16-14-29)34-18-22-38-40(28-34)52-46(50-38)42-12-6-26-54(42)44(56)24-20-32-8-2-4-10-36(32)48/h1-4,7-10,13-18,21-22,27-28,41-42H,5-6,11-12,19-20,23-26H2,(H,49,51)(H,50,52)/t41-,42-/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 748.88 g/mol, XLogP of 9.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 67889147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).