tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate

C26H33F3N2O3 — CID 161485665

About tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate

tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate (PubChem CID 161485665) has the molecular formula C26H33F3N2O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate
• PubChem CID: 161485665
• Molecular Formula: C26H33F3N2O3
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.24
• IUPAC Name: tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate
• SMILES: C[C@H]1C[C@@H](CC(=O)CCCC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
• InChI: InChI=1S/C26H33F3N2O3/c1-17-13-18(14-19(32)7-5-9-23(33)34-25(2,3)4)16-31(15-17)22-11-10-21(26(27,28)29)24-20(22)8-6-12-30-24/h6,8,10-12,17-18H,5,7,9,13-16H2,1-4H3/t17-,18-/m0/s1
• InChIKey: VARDVWLSMABNFR-ROUUACIJSA-N
• XLogP: 6.19
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate?

The IUPAC name of tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate (CID 161485665) is tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate.

What is the SMILES notation for tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate?

The canonical SMILES for tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate is C[C@H]1C[C@@H](CC(=O)CCCC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.

What is the InChIKey of tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate?

The InChIKey is VARDVWLSMABNFR-ROUUACIJSA-N. The full InChI is InChI=1S/C26H33F3N2O3/c1-17-13-18(14-19(32)7-5-9-23(33)34-25(2,3)4)16-31(15-17)22-11-10-21(26(27,28)29)24-20(22)8-6-12-30-24/h6,8,10-12,17-18H,5,7,9,13-16H2,1-4H3/t17-,18-/m0/s1.

What are the key properties of tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate?

tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate has a molecular weight of 478.56 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate is sourced from PubChem (CID 161485665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).