bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid

C67H60F9N9O13 — CID 172941724

IUPACbis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid
SMILESCCCN1C(=O)CC2Cc3c(/C(N)=N/O)cccc3C21.O=C(O)c1ccc(OC(F)(F)F)cc1.O=C1CC2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3C2N1CCO.O=C1CC2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3C2N1CCO
InChIInChI=1S/2C22H18F3N3O4.C15H19N3O2.C8H5F3O3/c2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;1-2-6-18-13(19)8-9-7-12-10(14(9)18)4-3-5-11(12)15(16)17-20;9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h2*1-7,13,19,29H,8-11H2;3-5,9,14,20H,2,6-8H2,1H3,(H2,16,17);1-4H,(H,12,13)
InChIKeyRJTNYRKHHWRDJZ-UHFFFAOYSA-N
MW1370.25 g/mol
LogP11.40
Rot. Bonds15

About bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid

bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid (PubChem CID 172941724) has the molecular formula C67H60F9N9O13 and a molecular weight of 1370.25 g/mol. Its IUPAC name is bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Namebis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid
PubChem CID172941724
Molecular FormulaC67H60F9N9O13
Molecular Weight1370.25 g/mol
Exact Mass1369.42
IUPAC Namebis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid
SMILESCCCN1C(=O)CC2Cc3c(/C(N)=N/O)cccc3C21.O=C(O)c1ccc(OC(F)(F)F)cc1.O=C1CC2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3C2N1CCO.O=C1CC2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3C2N1CCO
InChIInChI=1S/2C22H18F3N3O4.C15H19N3O2.C8H5F3O3/c2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;1-2-6-18-13(19)8-9-7-12-10(14(9)18)4-3-5-11(12)15(16)17-20;9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h2*1-7,13,19,29H,8-11H2;3-5,9,14,20H,2,6-8H2,1H3,(H2,16,17);1-4H,(H,12,13)
InChIKeyRJTNYRKHHWRDJZ-UHFFFAOYSA-N
XLogP11.40
TPSA302.83 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.25
LogP ≤ 511.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid?
The IUPAC name of bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid (CID 172941724) is bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid is CCCN1C(=O)CC2Cc3c(/C(N)=N/O)cccc3C21.O=C(O)c1ccc(OC(F)(F)F)cc1.O=C1CC2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3C2N1CCO.O=C1CC2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3C2N1CCO.
What is the InChIKey of bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid?
The InChIKey is RJTNYRKHHWRDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18F3N3O4.C15H19N3O2.C8H5F3O3/c2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;1-2-6-18-13(19)8-9-7-12-10(14(9)18)4-3-5-11(12)15(16)17-20;9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h2*1-7,13,19,29H,8-11H2;3-5,9,14,20H,2,6-8H2,1H3,(H2,16,17);1-4H,(H,12,13).
What are the key properties of bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid?
bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid has a molecular weight of 1370.25 g/mol, XLogP of 11.40, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 172941724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).