N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C21H22F3N3O3 — CID 46947853

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)cc1OCC
InChIInChI=1S/C21H22F3N3O3/c1-3-29-17-10-5-14(13-18(17)30-4-2)11-12-25-19(28)15-6-8-16(9-7-15)20(26-27-20)21(22,23)24/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,28)
InChIKeyWHKJHBQLRYQAQT-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.64
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 46947853) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID46947853
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)cc1OCC
InChIInChI=1S/C21H22F3N3O3/c1-3-29-17-10-5-14(13-18(17)30-4-2)11-12-25-19(28)15-6-8-16(9-7-15)20(26-27-20)21(22,23)24/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,28)
InChIKeyWHKJHBQLRYQAQT-UHFFFAOYSA-N
XLogP4.64
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 46947853) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CCOc1ccc(CCNC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is WHKJHBQLRYQAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-3-29-17-10-5-14(13-18(17)30-4-2)11-12-25-19(28)15-6-8-16(9-7-15)20(26-27-20)21(22,23)24/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 421.42 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 46947853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).