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

C23H24F3N5O2 — CID 50997097

IUPAC3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESCCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C23H24F3N5O2/c1-2-29-6-8-30(9-7-29)19-13-20-21(11-17(23(24,25)26)12-22(20)28-15-19)27-14-16-4-3-5-18(10-16)31(32)33/h3-5,10-13,15,27H,2,6-9,14H2,1H3
InChIKeyZZEMKNGVAQKWOV-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.92
Rot. Bonds6

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

3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 50997097) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
PubChem CID50997097
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESCCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C23H24F3N5O2/c1-2-29-6-8-30(9-7-29)19-13-20-21(11-17(23(24,25)26)12-22(20)28-15-19)27-14-16-4-3-5-18(10-16)31(32)33/h3-5,10-13,15,27H,2,6-9,14H2,1H3
InChIKeyZZEMKNGVAQKWOV-UHFFFAOYSA-N
XLogP4.92
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.92
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-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (CID 50997097) is 3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is ZZEMKNGVAQKWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-2-29-6-8-30(9-7-29)19-13-20-21(11-17(23(24,25)26)12-22(20)28-15-19)27-14-16-4-3-5-18(10-16)31(32)33/h3-5,10-13,15,27H,2,6-9,14H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 459.47 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 50997097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).