methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate

C18H15F4N5O4 — CID 164846712

IUPACmethyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H15F4N5O4/c1-27-12(8-13(25-27)18(20,21)22)16(29)23-11(7-14(28)30-2)17-24-15(26-31-17)9-4-3-5-10(19)6-9/h3-6,8,11H,7H2,1-2H3,(H,23,29)/t11-/m0/s1
InChIKeyZUBMFDMSDPAZEW-NSHDSACASA-N
MW441.34 g/mol
LogP2.66
Rot. Bonds6

About methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate

methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate (PubChem CID 164846712) has the molecular formula C18H15F4N5O4 and a molecular weight of 441.34 g/mol. Its IUPAC name is methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
PubChem CID164846712
Molecular FormulaC18H15F4N5O4
Molecular Weight441.34 g/mol
Exact Mass441.11
IUPAC Namemethyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H15F4N5O4/c1-27-12(8-13(25-27)18(20,21)22)16(29)23-11(7-14(28)30-2)17-24-15(26-31-17)9-4-3-5-10(19)6-9/h3-6,8,11H,7H2,1-2H3,(H,23,29)/t11-/m0/s1
InChIKeyZUBMFDMSDPAZEW-NSHDSACASA-N
XLogP2.66
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate (CID 164846712) is methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate is COC(=O)C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate?
The InChIKey is ZUBMFDMSDPAZEW-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F4N5O4/c1-27-12(8-13(25-27)18(20,21)22)16(29)23-11(7-14(28)30-2)17-24-15(26-31-17)9-4-3-5-10(19)6-9/h3-6,8,11H,7H2,1-2H3,(H,23,29)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate?
methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate has a molecular weight of 441.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 164846712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).