bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane

C55H60F12N18O4 — CID 159922423

About bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane

bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane (PubChem CID 159922423) has the molecular formula C55H60F12N18O4 and a molecular weight of 1265.18 g/mol. Its IUPAC name is bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane.

Molecular Properties

• Compound Name: bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane
• PubChem CID: 159922423
• Molecular Formula: C55H60F12N18O4
• Molecular Weight: 1265.18 g/mol
• Exact Mass: 1264.49
• IUPAC Name: bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane
• SMILES: C.C[C@H]1C[C@@H](N)CN(c2c(F)cc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2c(F)cc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2c(F)cc(C#N)c3nccnc23)C1.NC(C(=O)O)C(F)(F)F
• InChI: InChI=1S/2C18H18F4N6O.C15H16FN5.C3H4F3NO2.CH4/c2*1-9-4-11(27-17(29)16(24)18(20,21)22)8-28(7-9)15-12(19)5-10(6-23)13-14(15)26-3-2-25-13;1-9-4-11(18)8-21(7-9)15-12(16)5-10(6-17)13-14(15)20-3-2-19-13;4-3(5,6)1(7)2(8)9;/h2*2-3,5,9,11,16H,4,7-8,24H2,1H3,(H,27,29);2-3,5,9,11H,4,7-8,18H2,1H3;1H,7H2,(H,8,9);1H4/t2*9-,11+,16?;9-,11+;;/m000../s1
• InChIKey: NYOOYAOBFSTUCV-VONXOHJPSA-N
• XLogP: 6.13
• TPSA: 358.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1265.18
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane?

The IUPAC name of bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane (CID 159922423) is bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane.

What is the SMILES notation for bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane?

The canonical SMILES for bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane is C.C[C@H]1C[C@@H](N)CN(c2c(F)cc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2c(F)cc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2c(F)cc(C#N)c3nccnc23)C1.NC(C(=O)O)C(F)(F)F.

What is the InChIKey of bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane?

The InChIKey is NYOOYAOBFSTUCV-VONXOHJPSA-N. The full InChI is InChI=1S/2C18H18F4N6O.C15H16FN5.C3H4F3NO2.CH4/c2*1-9-4-11(27-17(29)16(24)18(20,21)22)8-28(7-9)15-12(19)5-10(6-23)13-14(15)26-3-2-25-13;1-9-4-11(18)8-21(7-9)15-12(16)5-10(6-17)13-14(15)20-3-2-19-13;4-3(5,6)1(7)2(8)9;/h2*2-3,5,9,11,16H,4,7-8,24H2,1H3,(H,27,29);2-3,5,9,11H,4,7-8,18H2,1H3;1H,7H2,(H,8,9);1H4/t2*9-,11+,16?;9-,11+;;/m000../s1.

What are the key properties of bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane?

bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane has a molecular weight of 1265.18 g/mol, XLogP of 6.13, 8 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;2-amino-3,3,3-trifluoropropanoic acid;methane is sourced from PubChem (CID 159922423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).