methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate

C21H31F3N4O3 — CID 66705176

IUPACmethyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(NC(C(NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C21H31F3N4O3/c1-20(2,3)17(19(30)31-4)28-16(21(22,23)24)15(13-8-6-5-7-9-13)27-18(29)14-12-25-10-11-26-14/h10-13,15-17,28H,5-9H2,1-4H3,(H,27,29)
InChIKeyZNFVRUVSPDXWTC-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate

methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate (PubChem CID 66705176) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate
PubChem CID66705176
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Namemethyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(NC(C(NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C21H31F3N4O3/c1-20(2,3)17(19(30)31-4)28-16(21(22,23)24)15(13-8-6-5-7-9-13)27-18(29)14-12-25-10-11-26-14/h10-13,15-17,28H,5-9H2,1-4H3,(H,27,29)
InChIKeyZNFVRUVSPDXWTC-UHFFFAOYSA-N
XLogP3.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate with MolForge

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Related Compounds

2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride
CID 157107091
2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid
CID 59009554
methyl 2-phenyl-2-(pyrazine-2-carbonylamino)acetate
CID 12580941
(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
CID 90269503
N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
CID 159024590
4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68555432
2-cyclohexyl-2-methoxy-1-pyrazin-2-ylethanone
CID 116750925
(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70828067
(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 162171090
N-[1-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 170035929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate (CID 66705176) is methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate is COC(=O)C(NC(C(NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C.
What is the InChIKey of methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate?
The InChIKey is ZNFVRUVSPDXWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O3/c1-20(2,3)17(19(30)31-4)28-16(21(22,23)24)15(13-8-6-5-7-9-13)27-18(29)14-12-25-10-11-26-14/h10-13,15-17,28H,5-9H2,1-4H3,(H,27,29).
What are the key properties of methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate?
methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate has a molecular weight of 444.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 66705176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).