1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide

C34H36F3N7O4S — CID 59663744

IUPAC1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)CCOc1cc(C(F)(F)F)cc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3)CC2)c1
InChIInChI=1S/C34H36F3N7O4S/c1-44(2)15-16-48-27-18-23(17-24(19-27)34(35,36)37)33(11-12-33)31(45)41-25-9-7-22(8-10-25)29-21-39-32-42-26-5-3-6-28(20-26)49(46,47)40-14-4-13-38-30(29)43-32/h3,5-10,17-21,40H,4,11-16H2,1-2H3,(H,41,45)(H2,38,39,42,43)
InChIKeyOAVGXRJKWJYMQP-UHFFFAOYSA-N
MW695.77 g/mol
LogP5.61
Rot. Bonds8

About 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide

1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59663744) has the molecular formula C34H36F3N7O4S and a molecular weight of 695.77 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID59663744
Molecular FormulaC34H36F3N7O4S
Molecular Weight695.77 g/mol
Exact Mass695.25
IUPAC Name1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)CCOc1cc(C(F)(F)F)cc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3)CC2)c1
InChIInChI=1S/C34H36F3N7O4S/c1-44(2)15-16-48-27-18-23(17-24(19-27)34(35,36)37)33(11-12-33)31(45)41-25-9-7-22(8-10-25)29-21-39-32-42-26-5-3-6-28(20-26)49(46,47)40-14-4-13-38-30(29)43-32/h3,5-10,17-21,40H,4,11-16H2,1-2H3,(H,41,45)(H2,38,39,42,43)
InChIKeyOAVGXRJKWJYMQP-UHFFFAOYSA-N
XLogP5.61
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide (CID 59663744) is 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide is CN(C)CCOc1cc(C(F)(F)F)cc(C2(C(=O)Nc3ccc(-c4cnc5nc4NCCCNS(=O)(=O)c4cccc(c4)N5)cc3)CC2)c1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is OAVGXRJKWJYMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O4S/c1-44(2)15-16-48-27-18-23(17-24(19-27)34(35,36)37)33(11-12-33)31(45)41-25-9-7-22(8-10-25)29-21-39-32-42-26-5-3-6-28(20-26)49(46,47)40-14-4-13-38-30(29)43-32/h3,5-10,17-21,40H,4,11-16H2,1-2H3,(H,41,45)(H2,38,39,42,43).
What are the key properties of 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide?
1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 695.77 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59663744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).