[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone

C27H23F4NO2S — CID 46083634

IUPAC[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone
SMILESO=C(c1ccc(CSc2ccc(F)cc2F)cc1)N1C2CCC1CC(Oc1ccc(F)cc1F)C2
InChIInChI=1S/C27H23F4NO2S/c28-18-5-9-25(23(30)11-18)34-22-13-20-7-8-21(14-22)32(20)27(33)17-3-1-16(2-4-17)15-35-26-10-6-19(29)12-24(26)31/h1-6,9-12,20-22H,7-8,13-15H2
InChIKeyGRHSEYMGEUXAHQ-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.75
Rot. Bonds6

About [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone

[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 46083634) has the molecular formula C27H23F4NO2S and a molecular weight of 501.55 g/mol. Its IUPAC name is [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone
PubChem CID46083634
Molecular FormulaC27H23F4NO2S
Molecular Weight501.55 g/mol
Exact Mass501.14
IUPAC Name[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone
SMILESO=C(c1ccc(CSc2ccc(F)cc2F)cc1)N1C2CCC1CC(Oc1ccc(F)cc1F)C2
InChIInChI=1S/C27H23F4NO2S/c28-18-5-9-25(23(30)11-18)34-22-13-20-7-8-21(14-22)32(20)27(33)17-3-1-16(2-4-17)15-35-26-10-6-19(29)12-24(26)31/h1-6,9-12,20-22H,7-8,13-15H2
InChIKeyGRHSEYMGEUXAHQ-UHFFFAOYSA-N
XLogP6.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98409788
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98402334
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409422
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone
CID 46083698
[4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083650
[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083851
[4-[(2-methylphenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083725
[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406955
[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406996
ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771899
[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 92771071
[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406705

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone (CID 46083634) is [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone is O=C(c1ccc(CSc2ccc(F)cc2F)cc1)N1C2CCC1CC(Oc1ccc(F)cc1F)C2.
What is the InChIKey of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is GRHSEYMGEUXAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4NO2S/c28-18-5-9-25(23(30)11-18)34-22-13-20-7-8-21(14-22)32(20)27(33)17-3-1-16(2-4-17)15-35-26-10-6-19(29)12-24(26)31/h1-6,9-12,20-22H,7-8,13-15H2.
What are the key properties of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone?
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 501.55 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 46083634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).