8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate

C64H73F3N13O12S3- — CID 158390173

IUPAC8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate
SMILESC[C@H]1C[C@@H](CC(=O)CC2CS(=O)(=O)C2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](CC(=O)CC2CS(=O)(=O)C2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.O=C(O)CC1CS(=O)(=O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/2C21H24N4O3S.C15H17N5.C5H8O4S.C2HF3O2/c2*1-14-6-15(7-18(26)8-16-12-29(27,28)13-16)11-25(10-14)19-3-2-17(9-22)20-21(19)24-5-4-23-20;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;6-5(7)1-4-2-10(8,9)3-4;3-2(4,5)1(6)7/h2*2-5,14-16H,6-8,10-13H2,1H3;2-5,10,12H,6,8-9,17H2,1H3;4H,1-3H2,(H,6,7);(H,6,7)/p-1/t2*14-,15-;10-,12+;;/m000../s1
InChIKeyPWPZRVCBSMQFFA-SHFSSKCESA-M
MW1369.56 g/mol
LogP5.19
Rot. Bonds13

About 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate

8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate (PubChem CID 158390173) has the molecular formula C64H73F3N13O12S3- and a molecular weight of 1369.56 g/mol. Its IUPAC name is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate.

Molecular Properties

Compound Name8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate
PubChem CID158390173
Molecular FormulaC64H73F3N13O12S3-
Molecular Weight1369.56 g/mol
Exact Mass1368.46
IUPAC Name8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate
SMILESC[C@H]1C[C@@H](CC(=O)CC2CS(=O)(=O)C2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](CC(=O)CC2CS(=O)(=O)C2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.O=C(O)CC1CS(=O)(=O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/2C21H24N4O3S.C15H17N5.C5H8O4S.C2HF3O2/c2*1-14-6-15(7-18(26)8-16-12-29(27,28)13-16)11-25(10-14)19-3-2-17(9-22)20-21(19)24-5-4-23-20;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;6-5(7)1-4-2-10(8,9)3-4;3-2(4,5)1(6)7/h2*2-5,14-16H,6-8,10-13H2,1H3;2-5,10,12H,6,8-9,17H2,1H3;4H,1-3H2,(H,6,7);(H,6,7)/p-1/t2*14-,15-;10-,12+;;/m000../s1
InChIKeyPWPZRVCBSMQFFA-SHFSSKCESA-M
XLogP5.19
TPSA398.44 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate?
The IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate (CID 158390173) is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate.
What is the SMILES notation for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate?
The canonical SMILES for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate is C[C@H]1C[C@@H](CC(=O)CC2CS(=O)(=O)C2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](CC(=O)CC2CS(=O)(=O)C2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.O=C(O)CC1CS(=O)(=O)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate?
The InChIKey is PWPZRVCBSMQFFA-SHFSSKCESA-M. The full InChI is InChI=1S/2C21H24N4O3S.C15H17N5.C5H8O4S.C2HF3O2/c2*1-14-6-15(7-18(26)8-16-12-29(27,28)13-16)11-25(10-14)19-3-2-17(9-22)20-21(19)24-5-4-23-20;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;6-5(7)1-4-2-10(8,9)3-4;3-2(4,5)1(6)7/h2*2-5,14-16H,6-8,10-13H2,1H3;2-5,10,12H,6,8-9,17H2,1H3;4H,1-3H2,(H,6,7);(H,6,7)/p-1/t2*14-,15-;10-,12+;;/m000../s1.
What are the key properties of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate?
8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate has a molecular weight of 1369.56 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;2-(1,1-dioxothietan-3-yl)acetic acid;bis(8-[(3S,5S)-3-[3-(1,1-dioxothietan-3-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);2,2,2-trifluoroacetate is sourced from PubChem (CID 158390173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).