2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide

C25H31F5N4O — CID 129241327

IUPAC2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
SMILESC[C@H]1C[C@@H](NC(=O)CC2CCN(CC(F)F)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C25H31F5N4O/c1-16-11-18(32-23(35)12-17-6-9-33(10-7-17)15-22(26)27)14-34(13-16)21-5-4-20(25(28,29)30)24-19(21)3-2-8-31-24/h2-5,8,16-18,22H,6-7,9-15H2,1H3,(H,32,35)/t16-,18+/m0/s1
InChIKeyIMVAOJUBIRTBOX-FUHWJXTLSA-N
MW498.54 g/mol
LogP4.95
Rot. Bonds6

About 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide

2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (PubChem CID 129241327) has the molecular formula C25H31F5N4O and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
PubChem CID129241327
Molecular FormulaC25H31F5N4O
Molecular Weight498.54 g/mol
Exact Mass498.24
IUPAC Name2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
SMILESC[C@H]1C[C@@H](NC(=O)CC2CCN(CC(F)F)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C25H31F5N4O/c1-16-11-18(32-23(35)12-17-6-9-33(10-7-17)15-22(26)27)14-34(13-16)21-5-4-20(25(28,29)30)24-19(21)3-2-8-31-24/h2-5,8,16-18,22H,6-7,9-15H2,1H3,(H,32,35)/t16-,18+/m0/s1
InChIKeyIMVAOJUBIRTBOX-FUHWJXTLSA-N
XLogP4.95
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
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
3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135
2-(methanesulfonamido)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129240735
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
CID 129241478
2-(1-hydroxycyclopropyl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241298
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 129241455
2-(1-aminocyclohexyl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776942
2-(1-methylpyrrolidin-3-yl)-N-[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 142520349
3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]propanamide
CID 156755881

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (CID 129241327) is 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)piperidin-4-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)CC2CCN(CC(F)F)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The InChIKey is IMVAOJUBIRTBOX-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H31F5N4O/c1-16-11-18(32-23(35)12-17-6-9-33(10-7-17)15-22(26)27)14-34(13-16)21-5-4-20(25(28,29)30)24-19(21)3-2-8-31-24/h2-5,8,16-18,22H,6-7,9-15H2,1H3,(H,32,35)/t16-,18+/m0/s1.
What are the key properties of 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide has a molecular weight of 498.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 129241327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).