3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine

C22H22F3N5O2 — CID 52937422

IUPAC3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine
SMILESCN1CCN(c2cnc3cc(NCc4cccc([N+](=O)[O-])c4)cc(C(F)(F)F)c3c2)CC1
InChIInChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(22(23,24)25)10-16(11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKeyBVXAEKLXJDFTEL-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.53
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine

3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine (PubChem CID 52937422) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine
PubChem CID52937422
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine
SMILESCN1CCN(c2cnc3cc(NCc4cccc([N+](=O)[O-])c4)cc(C(F)(F)F)c3c2)CC1
InChIInChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(22(23,24)25)10-16(11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKeyBVXAEKLXJDFTEL-UHFFFAOYSA-N
XLogP4.53
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.53
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-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine (CID 52937422) is 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine is CN1CCN(c2cnc3cc(NCc4cccc([N+](=O)[O-])c4)cc(C(F)(F)F)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine?
The InChIKey is BVXAEKLXJDFTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(22(23,24)25)10-16(11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine?
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine has a molecular weight of 445.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine is sourced from PubChem (CID 52937422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).