N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide

C17H12ClF3N4O6 — CID 20562784

IUPACN-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)NCc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H12ClF3N4O6/c18-12-5-9(1-3-14(12)25(30)31)8-22-15(26)7-16(27)23-10-2-4-13(24(28)29)11(6-10)17(19,20)21/h1-6H,7-8H2,(H,22,26)(H,23,27)
InChIKeyZFBUKFHZMPKQSU-UHFFFAOYSA-N
MW460.75 g/mol
LogP3.82
Rot. Bonds7

About N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide

N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 20562784) has the molecular formula C17H12ClF3N4O6 and a molecular weight of 460.75 g/mol. Its IUPAC name is N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
PubChem CID20562784
Molecular FormulaC17H12ClF3N4O6
Molecular Weight460.75 g/mol
Exact Mass460.04
IUPAC NameN-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)NCc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H12ClF3N4O6/c18-12-5-9(1-3-14(12)25(30)31)8-22-15(26)7-16(27)23-10-2-4-13(24(28)29)11(6-10)17(19,20)21/h1-6H,7-8H2,(H,22,26)(H,23,27)
InChIKeyZFBUKFHZMPKQSU-UHFFFAOYSA-N
XLogP3.82
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.75
LogP ≤ 53.82
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

N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide
CID 20562801
N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide
CID 20562807
N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]propanediamide
CID 20562818
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 75450931
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide
CID 3690405
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143036876
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
CID 58860949

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide (CID 20562784) is N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide is O=C(CC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)NCc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is ZFBUKFHZMPKQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O6/c18-12-5-9(1-3-14(12)25(30)31)8-22-15(26)7-16(27)23-10-2-4-13(24(28)29)11(6-10)17(19,20)21/h1-6H,7-8H2,(H,22,26)(H,23,27).
What are the key properties of N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide?
N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 460.75 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 20562784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).