N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine

C22H23F3N4 — CID 171658316

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
SMILESC[C@@H](Nc1ccnc2ccc(N3CCNCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H23F3N4/c1-14(16-3-2-4-17(21(16)23)22(24)25)28-20-7-8-27-19-6-5-15(13-18(19)20)29-11-9-26-10-12-29/h2-8,13-14,22,26H,9-12H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyLNEUXFIAGUVCAB-CQSZACIVSA-N
MW400.45 g/mol
LogP4.89
Rot. Bonds5

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine (PubChem CID 171658316) has the molecular formula C22H23F3N4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
PubChem CID171658316
Molecular FormulaC22H23F3N4
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
SMILESC[C@@H](Nc1ccnc2ccc(N3CCNCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H23F3N4/c1-14(16-3-2-4-17(21(16)23)22(24)25)28-20-7-8-27-19-6-5-15(13-18(19)20)29-11-9-26-10-12-29/h2-8,13-14,22,26H,9-12H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyLNEUXFIAGUVCAB-CQSZACIVSA-N
XLogP4.89
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
6-[(3R)-3-methylpiperazin-1-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinolin-4-amine
CID 171658325
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 174335664
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504185
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
CID 156527282
2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 170555847
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
CID 175500287
(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 171658375
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 170555816

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine (CID 171658316) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine is C[C@@H](Nc1ccnc2ccc(N3CCNCC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine?
The InChIKey is LNEUXFIAGUVCAB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23F3N4/c1-14(16-3-2-4-17(21(16)23)22(24)25)28-20-7-8-27-19-6-5-15(13-18(19)20)29-11-9-26-10-12-29/h2-8,13-14,22,26H,9-12H2,1H3,(H,27,28)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine has a molecular weight of 400.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine is sourced from PubChem (CID 171658316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).