N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide

C25H34F2N4O — CID 170237844

IUPACN-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
SMILESCc1ccc(N2C[C@H](NC(=O)CC3CCN(C)CC3)C[C@H](C(C)(F)F)C2)c2cccnc12
InChIInChI=1S/C25H34F2N4O/c1-17-6-7-22(21-5-4-10-28-24(17)21)31-15-19(25(2,26)27)14-20(16-31)29-23(32)13-18-8-11-30(3)12-9-18/h4-7,10,18-20H,8-9,11-16H2,1-3H3,(H,29,32)/t19-,20+/m0/s1
InChIKeyRGLYUTLELSODDM-VQTJNVASSA-N
MW444.57 g/mol
LogP4.24
Rot. Bonds5

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

N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide (PubChem CID 170237844) has the molecular formula C25H34F2N4O and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
PubChem CID170237844
Molecular FormulaC25H34F2N4O
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC NameN-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
SMILESCc1ccc(N2C[C@H](NC(=O)CC3CCN(C)CC3)C[C@H](C(C)(F)F)C2)c2cccnc12
InChIInChI=1S/C25H34F2N4O/c1-17-6-7-22(21-5-4-10-28-24(17)21)31-15-19(25(2,26)27)14-20(16-31)29-23(32)13-18-8-11-30(3)12-9-18/h4-7,10,18-20H,8-9,11-16H2,1-3H3,(H,29,32)/t19-,20+/m0/s1
InChIKeyRGLYUTLELSODDM-VQTJNVASSA-N
XLogP4.24
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 156694866
N-[[6-methyl-4-(8-methylquinolin-5-yl)morpholin-2-yl]methyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 146329598
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
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-(1-methylpyrrolidin-3-yl)-N-[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 142520349
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
2-(1-methylpiperidin-4-yl)-N-[1-[4-methyl-8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide
CID 137424879
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135
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-(1-methylazetidin-3-yl)-N-[(3R,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]acetamide
CID 129240789
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide (CID 170237844) is N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide is Cc1ccc(N2C[C@H](NC(=O)CC3CCN(C)CC3)C[C@H](C(C)(F)F)C2)c2cccnc12.
What is the InChIKey of N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is RGLYUTLELSODDM-VQTJNVASSA-N. The full InChI is InChI=1S/C25H34F2N4O/c1-17-6-7-22(21-5-4-10-28-24(17)21)31-15-19(25(2,26)27)14-20(16-31)29-23(32)13-18-8-11-30(3)12-9-18/h4-7,10,18-20H,8-9,11-16H2,1-3H3,(H,29,32)/t19-,20+/m0/s1.
What are the key properties of N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide?
N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 444.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 170237844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).