tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate

C26H28F3N5O4 — CID 52937111

IUPACtert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(35)33-9-7-32(8-10-33)20-14-21-22(12-18(26(27,28)29)13-23(21)31-16-20)30-15-17-5-4-6-19(11-17)34(36)37/h4-6,11-14,16,30H,7-10,15H2,1-3H3
InChIKeyATVYSSLBCVWONP-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate (PubChem CID 52937111) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
PubChem CID52937111
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Nametert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(35)33-9-7-32(8-10-33)20-14-21-22(12-18(26(27,28)29)13-23(21)31-16-20)30-15-17-5-4-6-19(11-17)34(36)37/h4-6,11-14,16,30H,7-10,15H2,1-3H3
InChIKeyATVYSSLBCVWONP-UHFFFAOYSA-N
XLogP5.83
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate (CID 52937111) is tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate?
The InChIKey is ATVYSSLBCVWONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(35)33-9-7-32(8-10-33)20-14-21-22(12-18(26(27,28)29)13-23(21)31-16-20)30-15-17-5-4-6-19(11-17)34(36)37/h4-6,11-14,16,30H,7-10,15H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 52937111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).