2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline

C21H19F3N4O3 — CID 163221630

IUPAC2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline
SMILESCN1CCC(Oc2cc(-c3ncc4ccc([N+](=O)[O-])cc4n3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F3N4O3/c1-27-6-4-17(5-7-27)31-18-9-14(8-15(10-18)21(22,23)24)20-25-12-13-2-3-16(28(29)30)11-19(13)26-20/h2-3,8-12,17H,4-7H2,1H3
InChIKeyDJPFJXSUWXVPEJ-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.70
Rot. Bonds4

About 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline

2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline (PubChem CID 163221630) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline.

Molecular Properties

Compound Name2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline
PubChem CID163221630
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline
SMILESCN1CCC(Oc2cc(-c3ncc4ccc([N+](=O)[O-])cc4n3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F3N4O3/c1-27-6-4-17(5-7-27)31-18-9-14(8-15(10-18)21(22,23)24)20-25-12-13-2-3-16(28(29)30)11-19(13)26-20/h2-3,8-12,17H,4-7H2,1H3
InChIKeyDJPFJXSUWXVPEJ-UHFFFAOYSA-N
XLogP4.70
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
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 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline?
The IUPAC name of 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline (CID 163221630) is 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline.
What is the SMILES notation for 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline?
The canonical SMILES for 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline is CN1CCC(Oc2cc(-c3ncc4ccc([N+](=O)[O-])cc4n3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline?
The InChIKey is DJPFJXSUWXVPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-27-6-4-17(5-7-27)31-18-9-14(8-15(10-18)21(22,23)24)20-25-12-13-2-3-16(28(29)30)11-19(13)26-20/h2-3,8-12,17H,4-7H2,1H3.
What are the key properties of 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline?
2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline has a molecular weight of 432.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline is sourced from PubChem (CID 163221630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).