2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride

C23H25ClF3N5O2 — CID 175500249

IUPAC2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride
SMILESCc1cc(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(N3CCNCC3)ccc2n1.Cl
InChIInChI=1S/C23H24F3N5O2.ClH/c1-14-9-22(20-13-18(3-4-21(20)28-14)30-7-5-27-6-8-30)29-15(2)16-10-17(23(24,25)26)12-19(11-16)31(32)33;/h3-4,9-13,15,27H,5-8H2,1-2H3,(H,28,29);1H
InChIKeyLENNLJNLASQVLM-UHFFFAOYSA-N
MW495.93 g/mol
LogP5.47
Rot. Bonds5

About 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride

2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride (PubChem CID 175500249) has the molecular formula C23H25ClF3N5O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride
PubChem CID175500249
Molecular FormulaC23H25ClF3N5O2
Molecular Weight495.93 g/mol
Exact Mass495.16
IUPAC Name2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride
SMILESCc1cc(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(N3CCNCC3)ccc2n1.Cl
InChIInChI=1S/C23H24F3N5O2.ClH/c1-14-9-22(20-13-18(3-4-21(20)28-14)30-7-5-27-6-8-30)29-15(2)16-10-17(23(24,25)26)12-19(11-16)31(32)33;/h3-4,9-13,15,27H,5-8H2,1-2H3,(H,28,29);1H
InChIKeyLENNLJNLASQVLM-UHFFFAOYSA-N
XLogP5.47
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.47
H-Bond Donors ≤ 52
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'}

Analyze 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride with MolForge

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Related Compounds

2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 170555847
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 174335664
N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 170555816
N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride
CID 175500214
7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine
CID 163795756
6-[4-(dimethylamino)piperidin-1-yl]-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2-(oxan-2-yl)phthalazin-1-one
CID 175455578
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)quinoline
CID 121236001
6-[2-(dimethylamino)-7-methoxyimidazo[1,2-a]pyridin-5-yl]-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 168867451
N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine
CID 52937112
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
CID 176726195
2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172732253

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride?
The IUPAC name of 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride (CID 175500249) is 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride.
What is the SMILES notation for 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride?
The canonical SMILES for 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride is Cc1cc(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(N3CCNCC3)ccc2n1.Cl.
What is the InChIKey of 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride?
The InChIKey is LENNLJNLASQVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2.ClH/c1-14-9-22(20-13-18(3-4-21(20)28-14)30-7-5-27-6-8-30)29-15(2)16-10-17(23(24,25)26)12-19(11-16)31(32)33;/h3-4,9-13,15,27H,5-8H2,1-2H3,(H,28,29);1H.
What are the key properties of 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride?
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride has a molecular weight of 495.93 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride is sourced from PubChem (CID 175500249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).