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

C26H31F2N3O — CID 58852277

IUPAC2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
SMILESCc1cc2nc(C(C)(C)O)n(C3CCN(CC4Cc5ccc(F)cc5C4)CC3)c2cc1F
InChIInChI=1S/C26H31F2N3O/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
InChIKeyPMDBOZSYGUZYLS-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.90
Rot. Bonds4

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

2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol (PubChem CID 58852277) has the molecular formula C26H31F2N3O and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
PubChem CID58852277
Molecular FormulaC26H31F2N3O
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
SMILESCc1cc2nc(C(C)(C)O)n(C3CCN(CC4Cc5ccc(F)cc5C4)CC3)c2cc1F
InChIInChI=1S/C26H31F2N3O/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
InChIKeyPMDBOZSYGUZYLS-UHFFFAOYSA-N
XLogP4.90
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol (CID 58852277) is 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol is Cc1cc2nc(C(C)(C)O)n(C3CCN(CC4Cc5ccc(F)cc5C4)CC3)c2cc1F.
What is the InChIKey of 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The InChIKey is PMDBOZSYGUZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O/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.
What are the key properties of 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol?
2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol has a molecular weight of 439.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 58852277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).