2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide

C22H28F2N4O — CID 137424768

IUPAC2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide
SMILESCc1ccc(N2CCC(NC(=O)CC3CCNCC3(F)F)C2)c2c(C)ccnc12
InChIInChI=1S/C22H28F2N4O/c1-14-5-9-26-21-15(2)3-4-18(20(14)21)28-10-7-17(12-28)27-19(29)11-16-6-8-25-13-22(16,23)24/h3-5,9,16-17,25H,6-8,10-13H2,1-2H3,(H,27,29)
InChIKeyPGTSGNRRSXRHAZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.18
Rot. Bonds4

About 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide

2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide (PubChem CID 137424768) has the molecular formula C22H28F2N4O and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide
PubChem CID137424768
Molecular FormulaC22H28F2N4O
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide
SMILESCc1ccc(N2CCC(NC(=O)CC3CCNCC3(F)F)C2)c2c(C)ccnc12
InChIInChI=1S/C22H28F2N4O/c1-14-5-9-26-21-15(2)3-4-18(20(14)21)28-10-7-17(12-28)27-19(29)11-16-6-8-25-13-22(16,23)24/h3-5,9,16-17,25H,6-8,10-13H2,1-2H3,(H,27,29)
InChIKeyPGTSGNRRSXRHAZ-UHFFFAOYSA-N
XLogP3.18
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoropiperidin-4-yl)-N-[1-[4-methyl-8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 137424887
2-(1-methylpiperidin-4-yl)-N-[1-[4-methyl-8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 137424879
2-(4-fluoropiperidin-4-yl)-N-[4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]acetamide
CID 142520357
N-[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]propanamide
CID 123670359
N-[(3,3-difluoropiperidin-4-yl)methyl]-4-(2-methylimidazol-1-yl)pyridine-2-carboxamide
CID 138001615
N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
CID 170237844
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
CID 119883950
N-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 146316841
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide
CID 137423882
2-(1-hydroxycyclohexyl)-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]acetamide
CID 97241202
2-(diethylamino)-N-(1-pyrido[2,3-b]pyrazin-8-ylpiperidin-4-yl)acetamide
CID 129241250
2-(3-hydroxyazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-(8-methylquinoxalin-5-yl)piperidin-3-yl]acetamide
CID 166777898

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide (CID 137424768) is 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide is Cc1ccc(N2CCC(NC(=O)CC3CCNCC3(F)F)C2)c2c(C)ccnc12.
What is the InChIKey of 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is PGTSGNRRSXRHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O/c1-14-5-9-26-21-15(2)3-4-18(20(14)21)28-10-7-17(12-28)27-19(29)11-16-6-8-25-13-22(16,23)24/h3-5,9,16-17,25H,6-8,10-13H2,1-2H3,(H,27,29).
What are the key properties of 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide?
2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 402.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-4-yl)-N-[1-(4,8-dimethylquinolin-5-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 137424768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).