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

C25H28F3N5O2 — CID 171779406

IUPACtert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4cc(N)ccc4n3)cc2)CC1
InChIInChI=1S/C25H28F3N5O2/c1-24(2,3)35-23(34)33-12-10-32(11-13-33)18-7-5-17(6-8-18)30-22-15-20(25(26,27)28)19-14-16(29)4-9-21(19)31-22/h4-9,14-15H,10-13,29H2,1-3H3,(H,30,31)
InChIKeySVRAAOGHTKBFGH-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.64
Rot. Bonds3

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

tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 171779406) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID171779406
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Nametert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4cc(N)ccc4n3)cc2)CC1
InChIInChI=1S/C25H28F3N5O2/c1-24(2,3)35-23(34)33-12-10-32(11-13-33)18-7-5-17(6-8-18)30-22-15-20(25(26,27)28)19-14-16(29)4-9-21(19)31-22/h4-9,14-15H,10-13,29H2,1-3H3,(H,30,31)
InChIKeySVRAAOGHTKBFGH-UHFFFAOYSA-N
XLogP5.64
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 171779406) is tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-amino-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)ccc4n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is SVRAAOGHTKBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-24(2,3)35-23(34)33-12-10-32(11-13-33)18-7-5-17(6-8-18)30-22-15-20(25(26,27)28)19-14-16(29)4-9-21(19)31-22/h4-9,14-15H,10-13,29H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-amino-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171779406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).