2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide

C25H31F3N4O — CID 156694826

About 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide

2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (PubChem CID 156694826) has the molecular formula C25H31F3N4O and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
• PubChem CID: 156694826
• Molecular Formula: C25H31F3N4O
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
• SMILES: C[C@H]1C[C@@H](NC(=O)CC2C3CC2CN(C)C3)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
• InChI: InChI=1S/C25H31F3N4O/c1-15-8-18(30-23(33)10-20-16-9-17(20)13-31(2)12-16)14-32(11-15)22-6-5-21(25(26,27)28)24-19(22)4-3-7-29-24/h3-7,15-18,20H,8-14H2,1-2H3,(H,30,33)/t15-,16?,17?,18+,20?/m0/s1
• InChIKey: AUWVOLPZJYJNKF-FKXCTXBZSA-N
• XLogP: 4.17
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?

The IUPAC name of 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (CID 156694826) is 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.

What is the SMILES notation for 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?

The canonical SMILES for 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is C[C@H]1C[C@@H](NC(=O)CC2C3CC2CN(C)C3)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.

What is the InChIKey of 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?

The InChIKey is AUWVOLPZJYJNKF-FKXCTXBZSA-N. The full InChI is InChI=1S/C25H31F3N4O/c1-15-8-18(30-23(33)10-20-16-9-17(20)13-31(2)12-16)14-32(11-15)22-6-5-21(25(26,27)28)24-19(22)4-3-7-29-24/h3-7,15-18,20H,8-14H2,1-2H3,(H,30,33)/t15-,16?,17?,18+,20?/m0/s1.

What are the key properties of 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?

2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide has a molecular weight of 460.54 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 156694826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).