2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol

C26H31BrFN3O — CID 68851056

IUPAC2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol
SMILESCc1cc2nc(C(C)(C)O)n(C3CCN(C[C@H]4Cc5ccc(Br)cc5C4)CC3)c2cc1F
InChIInChI=1S/C26H31BrFN3O/c1-16-10-23-24(14-22(16)28)31(25(29-23)26(2,3)32)21-6-8-30(9-7-21)15-17-11-18-4-5-20(27)13-19(18)12-17/h4-5,10,13-14,17,21,32H,6-9,11-12,15H2,1-3H3/t17-/m0/s1
InChIKeyJTJJOXOQHGTQFV-KRWDZBQOSA-N
MW500.46 g/mol
LogP5.53
Rot. Bonds4

About 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol

2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol (PubChem CID 68851056) has the molecular formula C26H31BrFN3O and a molecular weight of 500.46 g/mol. Its IUPAC name is 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol
PubChem CID68851056
Molecular FormulaC26H31BrFN3O
Molecular Weight500.46 g/mol
Exact Mass499.16
IUPAC Name2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol
SMILESCc1cc2nc(C(C)(C)O)n(C3CCN(C[C@H]4Cc5ccc(Br)cc5C4)CC3)c2cc1F
InChIInChI=1S/C26H31BrFN3O/c1-16-10-23-24(14-22(16)28)31(25(29-23)26(2,3)32)21-6-8-30(9-7-21)15-17-11-18-4-5-20(27)13-19(18)12-17/h4-5,10,13-14,17,21,32H,6-9,11-12,15H2,1-3H3/t17-/m0/s1
InChIKeyJTJJOXOQHGTQFV-KRWDZBQOSA-N
XLogP5.53
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol (CID 68851056) is 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol is Cc1cc2nc(C(C)(C)O)n(C3CCN(C[C@H]4Cc5ccc(Br)cc5C4)CC3)c2cc1F.
What is the InChIKey of 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol?
The InChIKey is JTJJOXOQHGTQFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31BrFN3O/c1-16-10-23-24(14-22(16)28)31(25(29-23)26(2,3)32)21-6-8-30(9-7-21)15-17-11-18-4-5-20(27)13-19(18)12-17/h4-5,10,13-14,17,21,32H,6-9,11-12,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol?
2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol has a molecular weight of 500.46 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 68851056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).