2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide

C22H28F3N5O — CID 129241455

IUPAC2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
SMILESCC(C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1
InChIInChI=1S/C22H28F3N5O/c1-13-8-16(28-21(31)14(2)29-10-15(26)11-29)12-30(9-13)19-6-5-18(22(23,24)25)20-17(19)4-3-7-27-20/h3-7,13-16H,8-12,26H2,1-2H3,(H,28,31)/t13-,14?,16+/m0/s1
InChIKeyDZOICAFVCXOYKJ-XWDNMSNZSA-N
MW435.49 g/mol
LogP2.62
Rot. Bonds4

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

2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide (PubChem CID 129241455) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
PubChem CID129241455
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
SMILESCC(C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1
InChIInChI=1S/C22H28F3N5O/c1-13-8-16(28-21(31)14(2)29-10-15(26)11-29)12-30(9-13)19-6-5-18(22(23,24)25)20-17(19)4-3-7-27-20/h3-7,13-16H,8-12,26H2,1-2H3,(H,28,31)/t13-,14?,16+/m0/s1
InChIKeyDZOICAFVCXOYKJ-XWDNMSNZSA-N
XLogP2.62
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 129240522
2-(1-hydroxycyclopropyl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241298
3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]propanamide
CID 156755881
2-(1-aminocyclohexyl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776942
2-(methanesulfonamido)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129240735
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135
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
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
2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 163980777

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide?
The IUPAC name of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide (CID 129241455) is 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide is CC(C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1.
What is the InChIKey of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide?
The InChIKey is DZOICAFVCXOYKJ-XWDNMSNZSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-13-8-16(28-21(31)14(2)29-10-15(26)11-29)12-30(9-13)19-6-5-18(22(23,24)25)20-17(19)4-3-7-27-20/h3-7,13-16H,8-12,26H2,1-2H3,(H,28,31)/t13-,14?,16+/m0/s1.
What are the key properties of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide?
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide has a molecular weight of 435.49 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 129241455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).