N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide

C25H26F6N4O6 — CID 20562828

IUPACN,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
SMILESCC(CNC(=O)CC(=O)NCC(C)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C25H26F6N4O6/c1-14(7-16-3-5-18(34(38)39)9-20(16)24(26,27)28)12-32-22(36)11-23(37)33-13-15(2)8-17-4-6-19(35(40)41)10-21(17)25(29,30)31/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyRVTRVRYXWDSNCC-UHFFFAOYSA-N
MW592.49 g/mol
LogP5.22
Rot. Bonds12

About N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide

N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide (PubChem CID 20562828) has the molecular formula C25H26F6N4O6 and a molecular weight of 592.49 g/mol. Its IUPAC name is N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
PubChem CID20562828
Molecular FormulaC25H26F6N4O6
Molecular Weight592.49 g/mol
Exact Mass592.18
IUPAC NameN,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
SMILESCC(CNC(=O)CC(=O)NCC(C)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C25H26F6N4O6/c1-14(7-16-3-5-18(34(38)39)9-20(16)24(26,27)28)12-32-22(36)11-23(37)33-13-15(2)8-17-4-6-19(35(40)41)10-21(17)25(29,30)31/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyRVTRVRYXWDSNCC-UHFFFAOYSA-N
XLogP5.22
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55161988
N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
CID 65032219
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide?
The IUPAC name of N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide (CID 20562828) is N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide.
What is the SMILES notation for N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide?
The canonical SMILES for N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide is CC(CNC(=O)CC(=O)NCC(C)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide?
The InChIKey is RVTRVRYXWDSNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N4O6/c1-14(7-16-3-5-18(34(38)39)9-20(16)24(26,27)28)12-32-22(36)11-23(37)33-13-15(2)8-17-4-6-19(35(40)41)10-21(17)25(29,30)31/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide?
N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide has a molecular weight of 592.49 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide is sourced from PubChem (CID 20562828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).