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

C22H22F3N3O — CID 171658353

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine
SMILESC[C@@H](Nc1ccnc2ccc(N3CCOCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22F3N3O/c1-14(16-3-2-4-17(21(16)23)22(24)25)27-20-7-8-26-19-6-5-15(13-18(19)20)28-9-11-29-12-10-28/h2-8,13-14,22H,9-12H2,1H3,(H,26,27)/t14-/m1/s1
InChIKeyWYPSPBZMAGOPGM-CQSZACIVSA-N
MW401.43 g/mol
LogP5.32
Rot. Bonds5

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

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine (PubChem CID 171658353) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine
PubChem CID171658353
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine
SMILESC[C@@H](Nc1ccnc2ccc(N3CCOCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22F3N3O/c1-14(16-3-2-4-17(21(16)23)22(24)25)27-20-7-8-26-19-6-5-15(13-18(19)20)28-9-11-29-12-10-28/h2-8,13-14,22H,9-12H2,1H3,(H,26,27)/t14-/m1/s1
InChIKeyWYPSPBZMAGOPGM-CQSZACIVSA-N
XLogP5.32
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine (CID 171658353) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine is C[C@@H](Nc1ccnc2ccc(N3CCOCC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine?
The InChIKey is WYPSPBZMAGOPGM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-14(16-3-2-4-17(21(16)23)22(24)25)27-20-7-8-26-19-6-5-15(13-18(19)20)28-9-11-29-12-10-28/h2-8,13-14,22H,9-12H2,1H3,(H,26,27)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-morpholin-4-ylquinolin-4-amine has a molecular weight of 401.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 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-morpholin-4-ylquinolin-4-amine is sourced from PubChem (CID 171658353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).