CID 169428335

C25H31B3F6N6O5 — CID 169428335

IUPAC—
SMILESCB(O)N1CCC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCNCC1.[B][B]
InChIInChI=1S/C13H17BF3N3O3.C12H14F3N3O2.B2/c1-14(21)19-6-4-10(5-7-19)18-11-3-2-9(13(15,16)17)8-12(11)20(22)23;13-12(14,15)8-1-2-10(11(7-8)18(19)20)17-9-3-5-16-6-4-9;1-2/h2-3,8,10,18,21H,4-7H2,1H3;1-2,7,9,16-17H,3-6H2;
InChIKeyIVMULEAIPFEARX-UHFFFAOYSA-N
MW641.98 g/mol
LogP4.62
Rot. Bonds7

About CID 169428335

CID 169428335 (PubChem CID 169428335) has the molecular formula C25H31B3F6N6O5 and a molecular weight of 641.98 g/mol.

Molecular Properties

Compound NameCID 169428335
PubChem CID169428335
Molecular FormulaC25H31B3F6N6O5
Molecular Weight641.98 g/mol
Exact Mass642.25
IUPAC Name—
SMILESCB(O)N1CCC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCNCC1.[B][B]
InChIInChI=1S/C13H17BF3N3O3.C12H14F3N3O2.B2/c1-14(21)19-6-4-10(5-7-19)18-11-3-2-9(13(15,16)17)8-12(11)20(22)23;13-12(14,15)8-1-2-10(11(7-8)18(19)20)17-9-3-5-16-6-4-9;1-2/h2-3,8,10,18,21H,4-7H2,1H3;1-2,7,9,16-17H,3-6H2;
InChIKeyIVMULEAIPFEARX-UHFFFAOYSA-N
XLogP4.62
TPSA145.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.98
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid
CID 160654676
1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133336093
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-(4-fluoro-2-nitrophenyl)azepan-4-amine
CID 103981106
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215
4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 154828530
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535554
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994

Frequently Asked Questions

What is the IUPAC name of CID 169428335?
The IUPAC name of CID 169428335 (CID 169428335) is not available.
What is the SMILES notation for CID 169428335?
The canonical SMILES for CID 169428335 is CB(O)N1CCC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCNCC1.[B][B].
What is the InChIKey of CID 169428335?
The InChIKey is IVMULEAIPFEARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3N3O3.C12H14F3N3O2.B2/c1-14(21)19-6-4-10(5-7-19)18-11-3-2-9(13(15,16)17)8-12(11)20(22)23;13-12(14,15)8-1-2-10(11(7-8)18(19)20)17-9-3-5-16-6-4-9;1-2/h2-3,8,10,18,21H,4-7H2,1H3;1-2,7,9,16-17H,3-6H2;.
What are the key properties of CID 169428335?
CID 169428335 has a molecular weight of 641.98 g/mol, XLogP of 4.62, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169428335 is sourced from PubChem (CID 169428335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).