(2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol

C27H26F3NO3S — CID 10300670

IUPAC(2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3c(C(F)(F)F)cccc3s1)C2
InChIInChI=1S/C27H26F3NO3S/c28-27(29,30)22-3-1-6-25-21(22)13-26(35-25)16-11-17-7-8-18(12-16)31(17)14-19(32)15-34-24-5-2-4-23-20(24)9-10-33-23/h1-6,9-10,13,16-19,32H,7-8,11-12,14-15H2/t16?,17?,18?,19-/m0/s1
InChIKeyBWKIHPBKEUXMNM-LFVBFMBRSA-N
MW501.57 g/mol
LogP6.82
Rot. Bonds6

About (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol

(2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (PubChem CID 10300670) has the molecular formula C27H26F3NO3S and a molecular weight of 501.57 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
PubChem CID10300670
Molecular FormulaC27H26F3NO3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name(2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3c(C(F)(F)F)cccc3s1)C2
InChIInChI=1S/C27H26F3NO3S/c28-27(29,30)22-3-1-6-25-21(22)13-26(35-25)16-11-17-7-8-18(12-16)31(17)14-19(32)15-34-24-5-2-4-23-20(24)9-10-33-23/h1-6,9-10,13,16-19,32H,7-8,11-12,14-15H2/t16?,17?,18?,19-/m0/s1
InChIKeyBWKIHPBKEUXMNM-LFVBFMBRSA-N
XLogP6.82
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (CID 10300670) is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is O[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3c(C(F)(F)F)cccc3s1)C2.
What is the InChIKey of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The InChIKey is BWKIHPBKEUXMNM-LFVBFMBRSA-N. The full InChI is InChI=1S/C27H26F3NO3S/c28-27(29,30)22-3-1-6-25-21(22)13-26(35-25)16-11-17-7-8-18(12-16)31(17)14-19(32)15-34-24-5-2-4-23-20(24)9-10-33-23/h1-6,9-10,13,16-19,32H,7-8,11-12,14-15H2/t16?,17?,18?,19-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
(2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol has a molecular weight of 501.57 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is sourced from PubChem (CID 10300670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).