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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(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
SMILESC[C@H]1C[C@@H](NC(=O)CC2C3CC2CN(C)C3)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=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
InChIKeyAUWVOLPZJYJNKF-FKXCTXBZSA-N
MW460.54 g/mol
LogP4.17
Rot. Bonds4

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 Name2-(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 CID156694826
Molecular FormulaC25H31F3N4O
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC Name2-(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
SMILESC[C@H]1C[C@@H](NC(=O)CC2C3CC2CN(C)C3)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=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
InChIKeyAUWVOLPZJYJNKF-FKXCTXBZSA-N
XLogP4.17
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).

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