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

C27H34FN3O2 — CID 68512607

IUPAC2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
SMILESCO[C@H]1CN(CC2Cc3ccc(F)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21
InChIInChI=1S/C27H34FN3O2/c1-17-5-8-23-22(11-17)29-26(27(2,3)32)31(23)24-9-10-30(16-25(24)33-4)15-18-12-19-6-7-21(28)14-20(19)13-18/h5-8,11,14,18,24-25,32H,9-10,12-13,15-16H2,1-4H3/t18?,24-,25+/m1/s1
InChIKeyKQZUDAYIXIVVOU-MGAPBXJLSA-N
MW451.59 g/mol
LogP4.39
Rot. Bonds5

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

2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol (PubChem CID 68512607) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
PubChem CID68512607
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
SMILESCO[C@H]1CN(CC2Cc3ccc(F)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21
InChIInChI=1S/C27H34FN3O2/c1-17-5-8-23-22(11-17)29-26(27(2,3)32)31(23)24-9-10-30(16-25(24)33-4)15-18-12-19-6-7-21(28)14-20(19)13-18/h5-8,11,14,18,24-25,32H,9-10,12-13,15-16H2,1-4H3/t18?,24-,25+/m1/s1
InChIKeyKQZUDAYIXIVVOU-MGAPBXJLSA-N
XLogP4.39
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol (CID 68512607) is 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol is CO[C@H]1CN(CC2Cc3ccc(F)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21.
What is the InChIKey of 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The InChIKey is KQZUDAYIXIVVOU-MGAPBXJLSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-17-5-8-23-22(11-17)29-26(27(2,3)32)31(23)24-9-10-30(16-25(24)33-4)15-18-12-19-6-7-21(28)14-20(19)13-18/h5-8,11,14,18,24-25,32H,9-10,12-13,15-16H2,1-4H3/t18?,24-,25+/m1/s1.
What are the key properties of 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol?
2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol has a molecular weight of 451.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,4R)-1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 68512607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).