tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C26H30F3N5O3 — CID 152676520

About tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 152676520) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 152676520
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1
• InChI: InChI=1S/C26H30F3N5O3/c1-25(2,3)37-24(36)34-11-5-7-21(34)23(35)32-18-12-17(26(27,28)29)14-33(15-18)20-9-8-16(13-30)22-19(20)6-4-10-31-22/h4,6,8-10,17-18,21H,5,7,11-12,14-15H2,1-3H3,(H,32,35)/t17-,18+,21-/m0/s1
• InChIKey: ZMQGHPWGMNSWLV-UEXGIBASSA-N
• XLogP: 4.38
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 152676520) is tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1.

What is the InChIKey of tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is ZMQGHPWGMNSWLV-UEXGIBASSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-25(2,3)37-24(36)34-11-5-7-21(34)23(35)32-18-12-17(26(27,28)29)14-33(15-18)20-9-8-16(13-30)22-19(20)6-4-10-31-22/h4,6,8-10,17-18,21H,5,7,11-12,14-15H2,1-3H3,(H,32,35)/t17-,18+,21-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 517.55 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 152676520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).