8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate

C60H81BrF8N14O6 — CID 159845741

About 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate

8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate (PubChem CID 159845741) has the molecular formula C60H81BrF8N14O6 and a molecular weight of 1326.29 g/mol. Its IUPAC name is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate.

Molecular Properties

• Compound Name: 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate
• PubChem CID: 159845741
• Molecular Formula: C60H81BrF8N14O6
• Molecular Weight: 1326.29 g/mol
• Exact Mass: 1324.55
• IUPAC Name: 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate
• SMILES: CC(=O)CN1CCC(F)(F)CC1.COC(=O)CBr.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CCC(F)(F)CC2)CN(c2ccc(C#N)c3nccnc23)C1.FC1(F)CCNCC1.O=C(O)CN1CCC(F)(F)CC1
• InChI: InChI=1S/C22H26F2N6O.C15H17N5.C8H13F2NO.C7H11F2NO2.C5H9F2N.C3H5BrO2/c1-15-10-17(28-19(31)14-29-8-4-22(23,24)5-9-29)13-30(12-15)18-3-2-16(11-25)20-21(18)27-7-6-26-20;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-7(12)6-11-4-2-8(9,10)3-5-11;8-7(9)1-3-10(4-2-7)5-6(11)12;6-5(7)1-3-8-4-2-5;1-6-3(5)2-4/h2-3,6-7,15,17H,4-5,8-10,12-14H2,1H3,(H,28,31);2-5,10,12H,6,8-9,17H2,1H3;2-6H2,1H3;1-5H2,(H,11,12);8H,1-4H2;2H2,1H3/t15-,17+;10-,12+;;;;/m00..../s1
• InChIKey: NPGUXSFKHIZEKC-KTSQRJAVSA-N
• XLogP: 7.91
• TPSA: 263.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.29
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate?

The IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate (CID 159845741) is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate.

What is the SMILES notation for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate?

The canonical SMILES for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate is CC(=O)CN1CCC(F)(F)CC1.COC(=O)CBr.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CCC(F)(F)CC2)CN(c2ccc(C#N)c3nccnc23)C1.FC1(F)CCNCC1.O=C(O)CN1CCC(F)(F)CC1.

What is the InChIKey of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate?

The InChIKey is NPGUXSFKHIZEKC-KTSQRJAVSA-N. The full InChI is InChI=1S/C22H26F2N6O.C15H17N5.C8H13F2NO.C7H11F2NO2.C5H9F2N.C3H5BrO2/c1-15-10-17(28-19(31)14-29-8-4-22(23,24)5-9-29)13-30(12-15)18-3-2-16(11-25)20-21(18)27-7-6-26-20;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-7(12)6-11-4-2-8(9,10)3-5-11;8-7(9)1-3-10(4-2-7)5-6(11)12;6-5(7)1-3-8-4-2-5;1-6-3(5)2-4/h2-3,6-7,15,17H,4-5,8-10,12-14H2,1H3,(H,28,31);2-5,10,12H,6,8-9,17H2,1H3;2-6H2,1H3;1-5H2,(H,11,12);8H,1-4H2;2H2,1H3/t15-,17+;10-,12+;;;;/m00..../s1.

What are the key properties of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate?

8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate has a molecular weight of 1326.29 g/mol, XLogP of 7.91, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)acetic acid;1-(4,4-difluoropiperidin-1-yl)propan-2-one;methyl 2-bromoacetate is sourced from PubChem (CID 159845741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).