tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate

C24H29F3N6O3 — CID 129257539

About tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate

tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate (PubChem CID 129257539) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
• PubChem CID: 129257539
• Molecular Formula: C24H29F3N6O3
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.23
• IUPAC Name: tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
• SMILES: CC1(C)C[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
• InChI: InChI=1S/C24H29F3N6O3/c1-22(2,3)36-21(35)32-19(24(25,26)27)20(34)31-15-10-23(4,5)13-33(12-15)16-7-6-14(11-28)17-18(16)30-9-8-29-17/h6-9,15,19H,10,12-13H2,1-5H3,(H,31,34)(H,32,35)/t15-,19?/m1/s1
• InChIKey: VSZXBWWSSMBMGD-NYRJJRHWSA-N
• XLogP: 3.68
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate (CID 129257539) is tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate is CC1(C)C[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.

What is the InChIKey of tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?

The InChIKey is VSZXBWWSSMBMGD-NYRJJRHWSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-22(2,3)36-21(35)32-19(24(25,26)27)20(34)31-15-10-23(4,5)13-33(12-15)16-7-6-14(11-28)17-18(16)30-9-8-29-17/h6-9,15,19H,10,12-13H2,1-5H3,(H,31,34)(H,32,35)/t15-,19?/m1/s1.

What are the key properties of tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?

tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate has a molecular weight of 506.53 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 129257539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).