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

C22H31FN2O2 — CID 58503463

IUPAC[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
SMILESCC(C)(O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C22H31FN2O2/c1-22(2,27)17-9-11-24(12-10-17)21(26)25-19-7-8-20(25)14-16(13-19)15-3-5-18(23)6-4-15/h3-6,16-17,19-20,27H,7-14H2,1-2H3/t16?,19-,20+
InChIKeyYFMMIQNWNJSNBE-XGSMCBPESA-N
MW374.50 g/mol
LogP4.14
Rot. Bonds2

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

[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (PubChem CID 58503463) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
PubChem CID58503463
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
SMILESCC(C)(O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C22H31FN2O2/c1-22(2,27)17-9-11-24(12-10-17)21(26)25-19-7-8-20(25)14-16(13-19)15-3-5-18(23)6-4-15/h3-6,16-17,19-20,27H,7-14H2,1-2H3/t16?,19-,20+
InChIKeyYFMMIQNWNJSNBE-XGSMCBPESA-N
XLogP4.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (CID 58503463) is [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is CC(C)(O)C1CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1.
What is the InChIKey of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The InChIKey is YFMMIQNWNJSNBE-XGSMCBPESA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-22(2,27)17-9-11-24(12-10-17)21(26)25-19-7-8-20(25)14-16(13-19)15-3-5-18(23)6-4-15/h3-6,16-17,19-20,27H,7-14H2,1-2H3/t16?,19-,20+.
What are the key properties of [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone has a molecular weight of 374.50 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58503463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).