N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine

C30H27F6N3O — CID 11858197

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine
SMILESCc1ccccc1-c1c(N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2nc(N3CCOCC3)ccc12
InChIInChI=1S/C30H27F6N3O/c1-19-5-3-4-6-23(19)28-24-7-10-27(39-11-13-40-14-12-39)37-25(24)8-9-26(28)38(2)18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36/h3-10,15-17H,11-14,18H2,1-2H3
InChIKeyCFPSCFGJUZXGEC-UHFFFAOYSA-N
MW559.55 g/mol
LogP7.72
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine (PubChem CID 11858197) has the molecular formula C30H27F6N3O and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine
PubChem CID11858197
Molecular FormulaC30H27F6N3O
Molecular Weight559.55 g/mol
Exact Mass559.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine
SMILESCc1ccccc1-c1c(N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2nc(N3CCOCC3)ccc12
InChIInChI=1S/C30H27F6N3O/c1-19-5-3-4-6-23(19)28-24-7-10-27(39-11-13-40-14-12-39)37-25(24)8-9-26(28)38(2)18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36/h3-10,15-17H,11-14,18H2,1-2H3
InChIKeyCFPSCFGJUZXGEC-UHFFFAOYSA-N
XLogP7.72
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine (CID 11858197) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine is Cc1ccccc1-c1c(N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2nc(N3CCOCC3)ccc12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine?
The InChIKey is CFPSCFGJUZXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O/c1-19-5-3-4-6-23(19)28-24-7-10-27(39-11-13-40-14-12-39)37-25(24)8-9-26(28)38(2)18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36/h3-10,15-17H,11-14,18H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine has a molecular weight of 559.55 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine is sourced from PubChem (CID 11858197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).