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

C27H30F3N5O3 — CID 171779505

IUPACtert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1ccc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(C(F)(F)F)c2c1
InChIInChI=1S/C27H30F3N5O3/c1-17(36)31-19-7-10-23-21(15-19)22(27(28,29)30)16-24(33-23)32-18-5-8-20(9-6-18)34-11-13-35(14-12-34)25(37)38-26(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyLLJSGNNDEJRNHP-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.01
Rot. Bonds4

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

tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 171779505) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID171779505
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Nametert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1ccc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(C(F)(F)F)c2c1
InChIInChI=1S/C27H30F3N5O3/c1-17(36)31-19-7-10-23-21(15-19)22(27(28,29)30)16-24(33-23)32-18-5-8-20(9-6-18)34-11-13-35(14-12-34)25(37)38-26(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyLLJSGNNDEJRNHP-UHFFFAOYSA-N
XLogP6.01
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 171779505) is tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(=O)Nc1ccc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(C(F)(F)F)c2c1.
What is the InChIKey of tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is LLJSGNNDEJRNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-17(36)31-19-7-10-23-21(15-19)22(27(28,29)30)16-24(33-23)32-18-5-8-20(9-6-18)34-11-13-35(14-12-34)25(37)38-26(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,31,36)(H,32,33).
What are the key properties of tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[6-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 6.01, 4 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-acetamido-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171779505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).