1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole

C28H35FN4 — CID 58728815

IUPAC1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCNCC1
InChIInChI=1S/C28H35FN4/c1-20-31-26-7-2-3-8-27(26)33(20)25-18-23-9-10-24(19-25)32(23)16-13-28(11-14-30-15-12-28)21-5-4-6-22(29)17-21/h2-8,17,23-25,30H,9-16,18-19H2,1H3/t23-,24+,25?
InChIKeyXWOMPNXNLRTQPS-XMGLRAKGSA-N
MW446.61 g/mol
LogP5.36
Rot. Bonds5

About 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole

1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole (PubChem CID 58728815) has the molecular formula C28H35FN4 and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole
PubChem CID58728815
Molecular FormulaC28H35FN4
Molecular Weight446.61 g/mol
Exact Mass446.28
IUPAC Name1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCNCC1
InChIInChI=1S/C28H35FN4/c1-20-31-26-7-2-3-8-27(26)33(20)25-18-23-9-10-24(19-25)32(23)16-13-28(11-14-30-15-12-28)21-5-4-6-22(29)17-21/h2-8,17,23-25,30H,9-16,18-19H2,1H3/t23-,24+,25?
InChIKeyXWOMPNXNLRTQPS-XMGLRAKGSA-N
XLogP5.36
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The IUPAC name of 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole (CID 58728815) is 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The canonical SMILES for 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCNCC1.
What is the InChIKey of 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The InChIKey is XWOMPNXNLRTQPS-XMGLRAKGSA-N. The full InChI is InChI=1S/C28H35FN4/c1-20-31-26-7-2-3-8-27(26)33(20)25-18-23-9-10-24(19-25)32(23)16-13-28(11-14-30-15-12-28)21-5-4-6-22(29)17-21/h2-8,17,23-25,30H,9-16,18-19H2,1H3/t23-,24+,25?.
What are the key properties of 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole has a molecular weight of 446.61 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole is sourced from PubChem (CID 58728815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).