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3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide

C35H37F4N3O3S — CID 155063783

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(N(CC34CCC(c5ccc(C(F)(F)F)cn5)(CC3)CC4)C(=O)C34CC(F)C(C3)C4)c2)cc1
InChIInChI=1S/C35H37F4N3O3S/c1-46(44,45)41-27-8-5-23(6-9-27)24-3-2-4-28(17-24)42(31(43)34-18-25(19-34)29(36)20-34)22-32-11-14-33(15-12-32,16-13-32)30-10-7-26(21-40-30)35(37,38)39/h2-10,17,21,25,29,41H,11-16,18-20,22H2,1H3
InChIKeyKHBSARNKZRGYLP-UHFFFAOYSA-N
MW655.76 g/mol
LogP7.90
Rot. Bonds8

About 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide

3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 155063783) has the molecular formula C35H37F4N3O3S and a molecular weight of 655.76 g/mol. Its IUPAC name is 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID155063783
Molecular FormulaC35H37F4N3O3S
Molecular Weight655.76 g/mol
Exact Mass655.25
IUPAC Name3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(N(CC34CCC(c5ccc(C(F)(F)F)cn5)(CC3)CC4)C(=O)C34CC(F)C(C3)C4)c2)cc1
InChIInChI=1S/C35H37F4N3O3S/c1-46(44,45)41-27-8-5-23(6-9-27)24-3-2-4-28(17-24)42(31(43)34-18-25(19-34)29(36)20-34)22-32-11-14-33(15-12-32,16-13-32)30-10-7-26(21-40-30)35(37,38)39/h2-10,17,21,25,29,41H,11-16,18-20,22H2,1H3
InChIKeyKHBSARNKZRGYLP-UHFFFAOYSA-N
XLogP7.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide (CID 155063783) is 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide is CS(=O)(=O)Nc1ccc(-c2cccc(N(CC34CCC(c5ccc(C(F)(F)F)cn5)(CC3)CC4)C(=O)C34CC(F)C(C3)C4)c2)cc1.
What is the InChIKey of 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is KHBSARNKZRGYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F4N3O3S/c1-46(44,45)41-27-8-5-23(6-9-27)24-3-2-4-28(17-24)42(31(43)34-18-25(19-34)29(36)20-34)22-32-11-14-33(15-12-32,16-13-32)30-10-7-26(21-40-30)35(37,38)39/h2-10,17,21,25,29,41H,11-16,18-20,22H2,1H3.
What are the key properties of 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide?
3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 655.76 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 155063783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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