CID 159248833

C34H46BF6N6O8 — CID 159248833

IUPAC—
SMILESC1CCOC1.NC(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.[B]
InChIInChI=1S/C15H18F3N3O4.C15H20F3N3O3.C4H8O.B/c16-15(17,18)12-7-10(3-6-13(12)21(23)24)20-9-1-4-11(5-2-9)25-8-14(19)22;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;1-2-4-5-3-1;/h3,6-7,9,11,20H,1-2,4-5,8H2,(H2,19,22);3,6,9-10,12,20H,1-2,4-5,7-8,19H2;1-4H2;
InChIKeyMBDNXDBEYSVMDJ-UHFFFAOYSA-N
MW791.58 g/mol
LogP6.57
Rot. Bonds12

About CID 159248833

CID 159248833 (PubChem CID 159248833) has the molecular formula C34H46BF6N6O8 and a molecular weight of 791.58 g/mol.

Molecular Properties

Compound NameCID 159248833
PubChem CID159248833
Molecular FormulaC34H46BF6N6O8
Molecular Weight791.58 g/mol
Exact Mass791.34
IUPAC Name—
SMILESC1CCOC1.NC(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.[B]
InChIInChI=1S/C15H18F3N3O4.C15H20F3N3O3.C4H8O.B/c16-15(17,18)12-7-10(3-6-13(12)21(23)24)20-9-1-4-11(5-2-9)25-8-14(19)22;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;1-2-4-5-3-1;/h3,6-7,9,11,20H,1-2,4-5,8H2,(H2,19,22);3,6,9-10,12,20H,1-2,4-5,7-8,19H2;1-4H2;
InChIKeyMBDNXDBEYSVMDJ-UHFFFAOYSA-N
XLogP6.57
TPSA207.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.58
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 90149868
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide
CID 58118238
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide
CID 160836258
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
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118198
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
CID 118654042
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
CID 158285819
2-[4-[3-(difluoromethyl)-4-nitroanilino]cyclohexyl]oxyacetic acid
CID 67283023
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646

Frequently Asked Questions

What is the IUPAC name of CID 159248833?
The IUPAC name of CID 159248833 (CID 159248833) is not available.
What is the SMILES notation for CID 159248833?
The canonical SMILES for CID 159248833 is C1CCOC1.NC(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.[B].
What is the InChIKey of CID 159248833?
The InChIKey is MBDNXDBEYSVMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4.C15H20F3N3O3.C4H8O.B/c16-15(17,18)12-7-10(3-6-13(12)21(23)24)20-9-1-4-11(5-2-9)25-8-14(19)22;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;1-2-4-5-3-1;/h3,6-7,9,11,20H,1-2,4-5,8H2,(H2,19,22);3,6,9-10,12,20H,1-2,4-5,7-8,19H2;1-4H2;.
What are the key properties of CID 159248833?
CID 159248833 has a molecular weight of 791.58 g/mol, XLogP of 6.57, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159248833 is sourced from PubChem (CID 159248833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).