(5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

C20H28F2N2OS — CID 168996167

IUPAC(5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCC1CCN(C2CC3CC[C@H](C2)N3Sc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C20H28F2N2OS/c1-14-8-10-23(11-9-14)17-12-15-2-3-16(13-17)24(15)26-19-6-4-18(5-7-19)25-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16?,17?/m1/s1
InChIKeyXSDDUZFXNYVVHI-KLAILNCOSA-N
MW382.52 g/mol
LogP5.02
Rot. Bonds5

About (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

(5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 168996167) has the molecular formula C20H28F2N2OS and a molecular weight of 382.52 g/mol. Its IUPAC name is (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID168996167
Molecular FormulaC20H28F2N2OS
Molecular Weight382.52 g/mol
Exact Mass382.19
IUPAC Name(5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCC1CCN(C2CC3CC[C@H](C2)N3Sc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C20H28F2N2OS/c1-14-8-10-23(11-9-14)17-12-15-2-3-16(13-17)24(15)26-19-6-4-18(5-7-19)25-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16?,17?/m1/s1
InChIKeyXSDDUZFXNYVVHI-KLAILNCOSA-N
XLogP5.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (CID 168996167) is (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is CC1CCN(C2CC3CC[C@H](C2)N3Sc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is XSDDUZFXNYVVHI-KLAILNCOSA-N. The full InChI is InChI=1S/C20H28F2N2OS/c1-14-8-10-23(11-9-14)17-12-15-2-3-16(13-17)24(15)26-19-6-4-18(5-7-19)25-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16?,17?/m1/s1.
What are the key properties of (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
(5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 382.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-[4-(difluoromethoxy)phenyl]sulfanyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 168996167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).