tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate

C25H26F3N5O4 — CID 171779424

IUPACtert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4cc([N+](=O)[O-])ccc4n3)cc2)CC1
InChIInChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(34)32-12-10-31(11-13-32)17-6-4-16(5-7-17)29-22-15-20(25(26,27)28)19-14-18(33(35)36)8-9-21(19)30-22/h4-9,14-15H,10-13H2,1-3H3,(H,29,30)
InChIKeyOZAIRLJAOWCDQK-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.96
Rot. Bonds4

About tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 171779424) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID171779424
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC Nametert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4cc([N+](=O)[O-])ccc4n3)cc2)CC1
InChIInChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(34)32-12-10-31(11-13-32)17-6-4-16(5-7-17)29-22-15-20(25(26,27)28)19-14-18(33(35)36)8-9-21(19)30-22/h4-9,14-15H,10-13H2,1-3H3,(H,29,30)
InChIKeyOZAIRLJAOWCDQK-UHFFFAOYSA-N
XLogP5.96
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 171779469
tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 171779491
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethyl)quinolin-2-amine
CID 171779420
lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 175282525
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 86675721

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 171779424) is tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4cc([N+](=O)[O-])ccc4n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is OZAIRLJAOWCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(34)32-12-10-31(11-13-32)17-6-4-16(5-7-17)29-22-15-20(25(26,27)28)19-14-18(33(35)36)8-9-21(19)30-22/h4-9,14-15H,10-13H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171779424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).