4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide

C22H21F3N6O3 — CID 134402527

IUPAC4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide
SMILESCC1(c2ccc(C(=O)NCCOCCNC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1
InChIInChI=1S/C22H21F3N6O3/c1-20(28-29-20)16-6-2-14(3-7-16)18(32)26-10-12-34-13-11-27-19(33)15-4-8-17(9-5-15)21(30-31-21)22(23,24)25/h2-9H,10-13H2,1H3,(H,26,32)(H,27,33)
InChIKeyUEFKSAWXJGOKAD-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.68
Rot. Bonds10

About 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide

4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide (PubChem CID 134402527) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide
PubChem CID134402527
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide
SMILESCC1(c2ccc(C(=O)NCCOCCNC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1
InChIInChI=1S/C22H21F3N6O3/c1-20(28-29-20)16-6-2-14(3-7-16)18(32)26-10-12-34-13-11-27-19(33)15-4-8-17(9-5-15)21(30-31-21)22(23,24)25/h2-9H,10-13H2,1H3,(H,26,32)(H,27,33)
InChIKeyUEFKSAWXJGOKAD-UHFFFAOYSA-N
XLogP3.68
TPSA116.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 102182224
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 134402528
2,2,2-trifluoro-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]acetamide
CID 11683377
4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 63827528
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methylbenzamide;ethane
CID 143583879
4-amino-N-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethyl]benzamide
CID 90278399
tert-butyl N-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 102393692
2-[2-[(4-fluorobenzoyl)amino]ethoxy]acetic acid
CID 79456610
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726
6-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxamide
CID 66462180
N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide
CID 114309382

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide?
The IUPAC name of 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide (CID 134402527) is 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide is CC1(c2ccc(C(=O)NCCOCCNC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1.
What is the InChIKey of 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide?
The InChIKey is UEFKSAWXJGOKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-20(28-29-20)16-6-2-14(3-7-16)18(32)26-10-12-34-13-11-27-19(33)15-4-8-17(9-5-15)21(30-31-21)22(23,24)25/h2-9H,10-13H2,1H3,(H,26,32)(H,27,33).
What are the key properties of 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide?
4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide has a molecular weight of 474.44 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide is sourced from PubChem (CID 134402527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).