(1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

C23H34F2N2O — CID 155982253

IUPAC(1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCC(C)CN1CCC(OC2C[C@H]3CC[C@@H](C2)N3Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H34F2N2O/c1-16(2)14-26-9-7-20(8-10-26)28-21-12-18-4-5-19(13-21)27(18)15-17-3-6-22(24)23(25)11-17/h3,6,11,16,18-21H,4-5,7-10,12-15H2,1-2H3/t18-,19+,21?
InChIKeyNCNNRXWSFCNWJR-PMSBKCLSSA-N
MW392.53 g/mol
LogP4.60
Rot. Bonds6

About (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 155982253) has the molecular formula C23H34F2N2O and a molecular weight of 392.53 g/mol. Its IUPAC name is (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
PubChem CID155982253
Molecular FormulaC23H34F2N2O
Molecular Weight392.53 g/mol
Exact Mass392.26
IUPAC Name(1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCC(C)CN1CCC(OC2C[C@H]3CC[C@@H](C2)N3Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H34F2N2O/c1-16(2)14-26-9-7-20(8-10-26)28-21-12-18-4-5-19(13-21)27(18)15-17-3-6-22(24)23(25)11-17/h3,6,11,16,18-21H,4-5,7-10,12-15H2,1-2H3/t18-,19+,21?
InChIKeyNCNNRXWSFCNWJR-PMSBKCLSSA-N
XLogP4.60
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (CID 155982253) is (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is CC(C)CN1CCC(OC2C[C@H]3CC[C@@H](C2)N3Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is NCNNRXWSFCNWJR-PMSBKCLSSA-N. The full InChI is InChI=1S/C23H34F2N2O/c1-16(2)14-26-9-7-20(8-10-26)28-21-12-18-4-5-19(13-21)27(18)15-17-3-6-22(24)23(25)11-17/h3,6,11,16,18-21H,4-5,7-10,12-15H2,1-2H3/t18-,19+,21?.
What are the key properties of (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 392.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 155982253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).