[(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone

C19H24F2N2O — CID 58503493

IUPAC[(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)c(F)c1)C2
InChIInChI=1S/C19H24F2N2O/c20-17-7-4-13(12-18(17)21)14-10-15-5-6-16(11-14)23(15)19(24)22-8-2-1-3-9-22/h4,7,12,14-16H,1-3,5-6,8-11H2/t14?,15-,16+
InChIKeyQVCCTLBEYOLQKI-MQVJKMGUSA-N
MW334.41 g/mol
LogP4.28
Rot. Bonds1

About [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone

[(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone (PubChem CID 58503493) has the molecular formula C19H24F2N2O and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
PubChem CID58503493
Molecular FormulaC19H24F2N2O
Molecular Weight334.41 g/mol
Exact Mass334.19
IUPAC Name[(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)c(F)c1)C2
InChIInChI=1S/C19H24F2N2O/c20-17-7-4-13(12-18(17)21)14-10-15-5-6-16(11-14)23(15)19(24)22-8-2-1-3-9-22/h4,7,12,14-16H,1-3,5-6,8-11H2/t14?,15-,16+
InChIKeyQVCCTLBEYOLQKI-MQVJKMGUSA-N
XLogP4.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone (CID 58503493) is [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)c(F)c1)C2.
What is the InChIKey of [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone?
The InChIKey is QVCCTLBEYOLQKI-MQVJKMGUSA-N. The full InChI is InChI=1S/C19H24F2N2O/c20-17-7-4-13(12-18(17)21)14-10-15-5-6-16(11-14)23(15)19(24)22-8-2-1-3-9-22/h4,7,12,14-16H,1-3,5-6,8-11H2/t14?,15-,16+.
What are the key properties of [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone?
[(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone has a molecular weight of 334.41 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58503493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).