[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone

C30H29F4NO2S — CID 46083851

IUPAC[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone
SMILESCC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C30H29F4NO2S/c1-17(2)23-5-3-4-6-26(23)37-22-13-20-11-12-21(14-22)35(20)30(36)19-9-7-18(8-10-19)16-38-29-27(33)24(31)15-25(32)28(29)34/h3-10,15,17,20-22H,11-14,16H2,1-2H3
InChIKeyYMTHOJDAIQHOJD-UHFFFAOYSA-N
MW543.63 g/mol
LogP7.87
Rot. Bonds7

About [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone

[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 46083851) has the molecular formula C30H29F4NO2S and a molecular weight of 543.63 g/mol. Its IUPAC name is [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone
PubChem CID46083851
Molecular FormulaC30H29F4NO2S
Molecular Weight543.63 g/mol
Exact Mass543.19
IUPAC Name[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone
SMILESCC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C30H29F4NO2S/c1-17(2)23-5-3-4-6-26(23)37-22-13-20-11-12-21(14-22)35(20)30(36)19-9-7-18(8-10-19)16-38-29-27(33)24(31)15-25(32)28(29)34/h3-10,15,17,20-22H,11-14,16H2,1-2H3
InChIKeyYMTHOJDAIQHOJD-UHFFFAOYSA-N
XLogP7.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone (CID 46083851) is [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone is CC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is YMTHOJDAIQHOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4NO2S/c1-17(2)23-5-3-4-6-26(23)37-22-13-20-11-12-21(14-22)35(20)30(36)19-9-7-18(8-10-19)16-38-29-27(33)24(31)15-25(32)28(29)34/h3-10,15,17,20-22H,11-14,16H2,1-2H3.
What are the key properties of [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone?
[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 543.63 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 46083851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).