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

C25H27F3N4O2 — CID 171779476

IUPACtert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4ccccc4n3)cc2)CC1
InChIInChI=1S/C25H27F3N4O2/c1-24(2,3)34-23(33)32-14-12-31(13-15-32)18-10-8-17(9-11-18)29-22-16-20(25(26,27)28)19-6-4-5-7-21(19)30-22/h4-11,16H,12-15H2,1-3H3,(H,29,30)
InChIKeyNOHJRJHYPHRNJG-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.05
Rot. Bonds3

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

tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 171779476) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID171779476
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Nametert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4ccccc4n3)cc2)CC1
InChIInChI=1S/C25H27F3N4O2/c1-24(2,3)34-23(33)32-14-12-31(13-15-32)18-10-8-17(9-11-18)29-22-16-20(25(26,27)28)19-6-4-5-7-21(19)30-22/h4-11,16H,12-15H2,1-3H3,(H,29,30)
InChIKeyNOHJRJHYPHRNJG-UHFFFAOYSA-N
XLogP6.05
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 171779476) is tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4ccccc4n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is NOHJRJHYPHRNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-24(2,3)34-23(33)32-14-12-31(13-15-32)18-10-8-17(9-11-18)29-22-16-20(25(26,27)28)19-6-4-5-7-21(19)30-22/h4-11,16H,12-15H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171779476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).