methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate

C16H14F5N3O3 — CID 167841970

IUPACmethyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1CC1(F)F)NC(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C16H14F5N3O3/c1-27-13(26)11(6-10-7-14(10,17)18)22-12(25)8-3-2-4-9(5-8)15(23-24-15)16(19,20)21/h2-5,10-11H,6-7H2,1H3,(H,22,25)/t10?,11-/m0/s1
InChIKeyOJHHRUIADUCTEI-DTIOYNMSSA-N
MW391.30 g/mol
LogP3.18
Rot. Bonds6

About methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate

methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate (PubChem CID 167841970) has the molecular formula C16H14F5N3O3 and a molecular weight of 391.30 g/mol. Its IUPAC name is methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate
PubChem CID167841970
Molecular FormulaC16H14F5N3O3
Molecular Weight391.30 g/mol
Exact Mass391.10
IUPAC Namemethyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CC1CC1(F)F)NC(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C16H14F5N3O3/c1-27-13(26)11(6-10-7-14(10,17)18)22-12(25)8-3-2-4-9(5-8)15(23-24-15)16(19,20)21/h2-5,10-11H,6-7H2,1H3,(H,22,25)/t10?,11-/m0/s1
InChIKeyOJHHRUIADUCTEI-DTIOYNMSSA-N
XLogP3.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate (CID 167841970) is methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate is COC(=O)[C@H](CC1CC1(F)F)NC(=O)c1cccc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate?
The InChIKey is OJHHRUIADUCTEI-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H14F5N3O3/c1-27-13(26)11(6-10-7-14(10,17)18)22-12(25)8-3-2-4-9(5-8)15(23-24-15)16(19,20)21/h2-5,10-11H,6-7H2,1H3,(H,22,25)/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate?
methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate has a molecular weight of 391.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 167841970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).