(7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene

C35H29F6NO3S — CID 91510467

IUPAC(7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1ccccc1)[C@@H]1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC1N2Cc1ccccc1
InChIInChI=1S/C35H29F6NO3S/c36-34(37,38)27-18-25(19-28(20-27)35(39,40)41)23-45-32-17-16-30-31(46(43,44)29-14-8-3-9-15-29)21-33(32,26-12-6-2-7-13-26)42(30)22-24-10-4-1-5-11-24/h1-20,30-32H,21-23H2/t30?,31-,32?,33?/m1/s1
InChIKeyPTUMVBCJSAYMPT-HWSLLKCZSA-N
MW657.68 g/mol
LogP8.19
Rot. Bonds8

About (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene

(7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 91510467) has the molecular formula C35H29F6NO3S and a molecular weight of 657.68 g/mol. Its IUPAC name is (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID91510467
Molecular FormulaC35H29F6NO3S
Molecular Weight657.68 g/mol
Exact Mass657.18
IUPAC Name(7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1ccccc1)[C@@H]1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC1N2Cc1ccccc1
InChIInChI=1S/C35H29F6NO3S/c36-34(37,38)27-18-25(19-28(20-27)35(39,40)41)23-45-32-17-16-30-31(46(43,44)29-14-8-3-9-15-29)21-33(32,26-12-6-2-7-13-26)42(30)22-24-10-4-1-5-11-24/h1-20,30-32H,21-23H2/t30?,31-,32?,33?/m1/s1
InChIKeyPTUMVBCJSAYMPT-HWSLLKCZSA-N
XLogP8.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene (CID 91510467) is (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene is O=S(=O)(c1ccccc1)[C@@H]1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC1N2Cc1ccccc1.
What is the InChIKey of (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is PTUMVBCJSAYMPT-HWSLLKCZSA-N. The full InChI is InChI=1S/C35H29F6NO3S/c36-34(37,38)27-18-25(19-28(20-27)35(39,40)41)23-45-32-17-16-30-31(46(43,44)29-14-8-3-9-15-29)21-33(32,26-12-6-2-7-13-26)42(30)22-24-10-4-1-5-11-24/h1-20,30-32H,21-23H2/t30?,31-,32?,33?/m1/s1.
What are the key properties of (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene?
(7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 657.68 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(benzenesulfonyl)-8-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 91510467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).