3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

C21H19F3N4O3 — CID 52937219

IUPAC3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESO=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCOCC4)cc23)c1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-9-19(25-12-14-2-1-3-16(8-14)28(29)30)18-11-17(13-26-20(18)10-15)27-4-6-31-7-5-27/h1-3,8-11,13,25H,4-7,12H2
InChIKeyBSQKWFYUHAKXEJ-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.61
Rot. Bonds5

About 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 52937219) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound Name3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
PubChem CID52937219
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESO=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCOCC4)cc23)c1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-9-19(25-12-14-2-1-3-16(8-14)28(29)30)18-11-17(13-26-20(18)10-15)27-4-6-31-7-5-27/h1-3,8-11,13,25H,4-7,12H2
InChIKeyBSQKWFYUHAKXEJ-UHFFFAOYSA-N
XLogP4.61
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (CID 52937219) is 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCOCC4)cc23)c1.
What is the InChIKey of 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is BSQKWFYUHAKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)15-9-19(25-12-14-2-1-3-16(8-14)28(29)30)18-11-17(13-26-20(18)10-15)27-4-6-31-7-5-27/h1-3,8-11,13,25H,4-7,12H2.
What are the key properties of 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 432.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 52937219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).