methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate

C18H19F3N6O3 — CID 167870433

IUPACmethyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)Cn1nc(C)nc1C
InChIInChI=1S/C18H19F3N6O3/c1-10-22-11(2)27(24-10)9-15(28)23-14(16(29)30-3)8-12-4-6-13(7-5-12)17(25-26-17)18(19,20)21/h4-7,14H,8-9H2,1-3H3,(H,23,28)
InChIKeyIREDPSWGSKJLFR-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.98
Rot. Bonds7

About methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate

methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate (PubChem CID 167870433) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
PubChem CID167870433
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC Namemethyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)Cn1nc(C)nc1C
InChIInChI=1S/C18H19F3N6O3/c1-10-22-11(2)27(24-10)9-15(28)23-14(16(29)30-3)8-12-4-6-13(7-5-12)17(25-26-17)18(19,20)21/h4-7,14H,8-9H2,1-3H3,(H,23,28)
InChIKeyIREDPSWGSKJLFR-UHFFFAOYSA-N
XLogP1.98
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The IUPAC name of methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate (CID 167870433) is methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate is COC(=O)C(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)Cn1nc(C)nc1C.
What is the InChIKey of methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The InChIKey is IREDPSWGSKJLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3/c1-10-22-11(2)27(24-10)9-15(28)23-14(16(29)30-3)8-12-4-6-13(7-5-12)17(25-26-17)18(19,20)21/h4-7,14H,8-9H2,1-3H3,(H,23,28).
What are the key properties of methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate has a molecular weight of 424.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate is sourced from PubChem (CID 167870433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).