methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate

C16H14F3N3O3 — CID 146266907

IUPACmethyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cnccn1
InChIInChI=1S/C16H14F3N3O3/c1-25-15(24)12(22-14(23)13-9-20-6-7-21-13)8-10-2-4-11(5-3-10)16(17,18)19/h2-7,9,12H,8H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyHWRHMALYZCGDAO-LBPRGKRZSA-N
MW353.30 g/mol
LogP2.01
Rot. Bonds5

About methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 146266907) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID146266907
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Namemethyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cnccn1
InChIInChI=1S/C16H14F3N3O3/c1-25-15(24)12(22-14(23)13-9-20-6-7-21-13)8-10-2-4-11(5-3-10)16(17,18)19/h2-7,9,12H,8H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyHWRHMALYZCGDAO-LBPRGKRZSA-N
XLogP2.01
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 67285320
2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 18715474
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 18660602
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
N-[1-[4-(2-methylpropyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 42997249
methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 86592794
methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 11180979
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 59621061
methyl 2-phenyl-2-(pyrazine-2-carbonylamino)acetate
CID 12580941

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 146266907) is methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cnccn1.
What is the InChIKey of methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is HWRHMALYZCGDAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-25-15(24)12(22-14(23)13-9-20-6-7-21-13)8-10-2-4-11(5-3-10)16(17,18)19/h2-7,9,12H,8H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 353.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 146266907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).