[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone

C27H24F3NO2S — CID 98409788

IUPAC[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone
SMILESO=C(c1ccc(CSc2ccc(F)cc2)cc1)N1[C@H]2CC[C@H]1CC(Oc1ccc(F)cc1F)C2
InChIInChI=1S/C27H24F3NO2S/c28-19-5-10-24(11-6-19)34-16-17-1-3-18(4-2-17)27(32)31-21-8-9-22(31)15-23(14-21)33-26-12-7-20(29)13-25(26)30/h1-7,10-13,21-23H,8-9,14-16H2/t21-,22-/m0/s1
InChIKeyFIGICKAXNAUNOH-VXKWHMMOSA-N
MW483.56 g/mol
LogP6.61
Rot. Bonds6

About [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone

[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 98409788) has the molecular formula C27H24F3NO2S and a molecular weight of 483.56 g/mol. Its IUPAC name is [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone
PubChem CID98409788
Molecular FormulaC27H24F3NO2S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC Name[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone
SMILESO=C(c1ccc(CSc2ccc(F)cc2)cc1)N1[C@H]2CC[C@H]1CC(Oc1ccc(F)cc1F)C2
InChIInChI=1S/C27H24F3NO2S/c28-19-5-10-24(11-6-19)34-16-17-1-3-18(4-2-17)27(32)31-21-8-9-22(31)15-23(14-21)33-26-12-7-20(29)13-25(26)30/h1-7,10-13,21-23H,8-9,14-16H2/t21-,22-/m0/s1
InChIKeyFIGICKAXNAUNOH-VXKWHMMOSA-N
XLogP6.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone with MolForge

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Related Compounds

[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409422
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98402334
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083634
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanone
CID 46083698
ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771899
[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
[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
[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083851
ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083745
[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 46083717
ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771153

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone (CID 98409788) is [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone is O=C(c1ccc(CSc2ccc(F)cc2)cc1)N1[C@H]2CC[C@H]1CC(Oc1ccc(F)cc1F)C2.
What is the InChIKey of [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is FIGICKAXNAUNOH-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H24F3NO2S/c28-19-5-10-24(11-6-19)34-16-17-1-3-18(4-2-17)27(32)31-21-8-9-22(31)15-23(14-21)33-26-12-7-20(29)13-25(26)30/h1-7,10-13,21-23H,8-9,14-16H2/t21-,22-/m0/s1.
What are the key properties of [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone?
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 483.56 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 98409788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).