lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane

C56H65Cl2F6LiN6O13 — CID 158393217

IUPAClithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane
SMILESCC.NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C(CCC1Cc2cc(Cl)ccc2O1)C(=O)NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])C(=O)CCC1Cc2cc(Cl)ccc2O1.[Li+]
InChIInChI=1S/C27H29ClF3N3O6.C15H20F3N3O3.C12H11ClO4.C2H6.Li/c28-17-1-10-25-16(13-17)14-21(40-25)7-9-24(35)26(36)32-11-12-39-20-5-2-18(3-6-20)33-19-4-8-23(34(37)38)22(15-19)27(29,30)31;16-15(17,18)13-9-11(3-6-14(13)21(22)23)20-10-1-4-12(5-2-10)24-8-7-19;13-8-1-4-11-7(5-8)6-9(17-11)2-3-10(14)12(15)16;1-2;/h1,4,8,10,13,15,18,20-21,33H,2-3,5-7,9,11-12,14H2,(H,32,36);3,6,9-10,12,20H,1-2,4-5,7-8,19H2;1,4-5,9H,2-3,6H2,(H,15,16);1-2H3;/q;;;;+1/p-1
InChIKeyGXFMRRUUGFKFLN-UHFFFAOYSA-M
MW1222.00 g/mol
LogP7.56
Rot. Bonds21

About lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane

lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane (PubChem CID 158393217) has the molecular formula C56H65Cl2F6LiN6O13 and a molecular weight of 1222.00 g/mol. Its IUPAC name is lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane.

Molecular Properties

Compound Namelithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane
PubChem CID158393217
Molecular FormulaC56H65Cl2F6LiN6O13
Molecular Weight1222.00 g/mol
Exact Mass1220.41
IUPAC Namelithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane
SMILESCC.NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C(CCC1Cc2cc(Cl)ccc2O1)C(=O)NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])C(=O)CCC1Cc2cc(Cl)ccc2O1.[Li+]
InChIInChI=1S/C27H29ClF3N3O6.C15H20F3N3O3.C12H11ClO4.C2H6.Li/c28-17-1-10-25-16(13-17)14-21(40-25)7-9-24(35)26(36)32-11-12-39-20-5-2-18(3-6-20)33-19-4-8-23(34(37)38)22(15-19)27(29,30)31;16-15(17,18)13-9-11(3-6-14(13)21(22)23)20-10-1-4-12(5-2-10)24-8-7-19;13-8-1-4-11-7(5-8)6-9(17-11)2-3-10(14)12(15)16;1-2;/h1,4,8,10,13,15,18,20-21,33H,2-3,5-7,9,11-12,14H2,(H,32,36);3,6,9-10,12,20H,1-2,4-5,7-8,19H2;1,4-5,9H,2-3,6H2,(H,15,16);1-2H3;/q;;;;+1/p-1
InChIKeyGXFMRRUUGFKFLN-UHFFFAOYSA-M
XLogP7.56
TPSA276.65 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.00
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane with MolForge

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Related Compounds

4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide
CID 158312122
1-[4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 86719478
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone
CID 144632765
3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide
CID 160836258
CID 159248833
CID 159248833
3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide
CID 161463663
1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90163035
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149997
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide
CID 58118238
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118198

Frequently Asked Questions

What is the IUPAC name of lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane?
The IUPAC name of lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane (CID 158393217) is lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane.
What is the SMILES notation for lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane?
The canonical SMILES for lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane is CC.NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C(CCC1Cc2cc(Cl)ccc2O1)C(=O)NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])C(=O)CCC1Cc2cc(Cl)ccc2O1.[Li+].
What is the InChIKey of lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane?
The InChIKey is GXFMRRUUGFKFLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29ClF3N3O6.C15H20F3N3O3.C12H11ClO4.C2H6.Li/c28-17-1-10-25-16(13-17)14-21(40-25)7-9-24(35)26(36)32-11-12-39-20-5-2-18(3-6-20)33-19-4-8-23(34(37)38)22(15-19)27(29,30)31;16-15(17,18)13-9-11(3-6-14(13)21(22)23)20-10-1-4-12(5-2-10)24-8-7-19;13-8-1-4-11-7(5-8)6-9(17-11)2-3-10(14)12(15)16;1-2;/h1,4,8,10,13,15,18,20-21,33H,2-3,5-7,9,11-12,14H2,(H,32,36);3,6,9-10,12,20H,1-2,4-5,7-8,19H2;1,4-5,9H,2-3,6H2,(H,15,16);1-2H3;/q;;;;+1/p-1.
What are the key properties of lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane?
lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane has a molecular weight of 1222.00 g/mol, XLogP of 7.56, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-[4-(2-aminoethoxy)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxobutanamide;4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-2-oxobutanoate;ethane is sourced from PubChem (CID 158393217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).