2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide

C21H27F2N5O — CID 129240938

IUPAC2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide
SMILESC[C@H]1C[C@@H](NC(=O)CN2CC(N)C2)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C21H27F2N5O/c1-13-7-15(26-19(29)12-27-9-14(24)10-27)11-28(8-13)18-5-4-17(21(22)23)20-16(18)3-2-6-25-20/h2-6,13-15,21H,7-12,24H2,1H3,(H,26,29)/t13-,15+/m0/s1
InChIKeyDDTJBLVIEVIIII-DZGCQCFKSA-N
MW403.48 g/mol
LogP2.15
Rot. Bonds5

About 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide

2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide (PubChem CID 129240938) has the molecular formula C21H27F2N5O and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide
PubChem CID129240938
Molecular FormulaC21H27F2N5O
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide
SMILESC[C@H]1C[C@@H](NC(=O)CN2CC(N)C2)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C21H27F2N5O/c1-13-7-15(26-19(29)12-27-9-14(24)10-27)11-28(8-13)18-5-4-17(21(22)23)20-16(18)3-2-6-25-20/h2-6,13-15,21H,7-12,24H2,1H3,(H,26,29)/t13-,15+/m0/s1
InChIKeyDDTJBLVIEVIIII-DZGCQCFKSA-N
XLogP2.15
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen
CID 145336526
N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide
CID 162572461
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135
(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine
CID 152656400
2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 166776913
3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950
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-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 129241455
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol
CID 145336503
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide
CID 121411574

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide?
The IUPAC name of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide (CID 129240938) is 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide is C[C@H]1C[C@@H](NC(=O)CN2CC(N)C2)CN(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide?
The InChIKey is DDTJBLVIEVIIII-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H27F2N5O/c1-13-7-15(26-19(29)12-27-9-14(24)10-27)11-28(8-13)18-5-4-17(21(22)23)20-16(18)3-2-6-25-20/h2-6,13-15,21H,7-12,24H2,1H3,(H,26,29)/t13-,15+/m0/s1.
What are the key properties of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide?
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide has a molecular weight of 403.48 g/mol, XLogP of 2.15, 5 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)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide is sourced from PubChem (CID 129240938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).