6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole

C30H40FN5 — CID 137410788

IUPAC6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESCC(C)CN1CCC[C@H]1c1nc2ccc([C@@H]3CCCN3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C30H40FN5/c1-21(2)20-35-16-6-9-29(35)30-32-25-12-10-22(18-26(25)33-30)27-8-7-17-36(27)23-11-13-28(24(31)19-23)34-14-4-3-5-15-34/h10-13,18-19,21,27,29H,3-9,14-17,20H2,1-2H3,(H,32,33)/t27-,29-/m0/s1
InChIKeyAHCRWENJSZCDQF-YTMVLYRLSA-N
MW489.68 g/mol
LogP6.83
Rot. Bonds6

About 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole

6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 137410788) has the molecular formula C30H40FN5 and a molecular weight of 489.68 g/mol. Its IUPAC name is 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID137410788
Molecular FormulaC30H40FN5
Molecular Weight489.68 g/mol
Exact Mass489.33
IUPAC Name6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESCC(C)CN1CCC[C@H]1c1nc2ccc([C@@H]3CCCN3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C30H40FN5/c1-21(2)20-35-16-6-9-29(35)30-32-25-12-10-22(18-26(25)33-30)27-8-7-17-36(27)23-11-13-28(24(31)19-23)34-14-4-3-5-15-34/h10-13,18-19,21,27,29H,3-9,14-17,20H2,1-2H3,(H,32,33)/t27-,29-/m0/s1
InChIKeyAHCRWENJSZCDQF-YTMVLYRLSA-N
XLogP6.83
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole (CID 137410788) is 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole is CC(C)CN1CCC[C@H]1c1nc2ccc([C@@H]3CCCN3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1.
What is the InChIKey of 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is AHCRWENJSZCDQF-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H40FN5/c1-21(2)20-35-16-6-9-29(35)30-32-25-12-10-22(18-26(25)33-30)27-8-7-17-36(27)23-11-13-28(24(31)19-23)34-14-4-3-5-15-34/h10-13,18-19,21,27,29H,3-9,14-17,20H2,1-2H3,(H,32,33)/t27-,29-/m0/s1.
What are the key properties of 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 489.68 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 137410788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).