tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate

C22H27ClF3N5O3 — CID 86591807

IUPACtert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(NCCNC(=O)C(F)(F)F)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H27ClF3N5O3/c1-21(2,3)34-20(33)31-10-8-30(9-11-31)17-13-18(27-6-7-28-19(32)22(24,25)26)29-16-12-14(23)4-5-15(16)17/h4-5,12-13H,6-11H2,1-3H3,(H,27,29)(H,28,32)
InChIKeyJQHWGEXSJQDDIO-UHFFFAOYSA-N
MW501.94 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 86591807) has the molecular formula C22H27ClF3N5O3 and a molecular weight of 501.94 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate
PubChem CID86591807
Molecular FormulaC22H27ClF3N5O3
Molecular Weight501.94 g/mol
Exact Mass501.18
IUPAC Nametert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(NCCNC(=O)C(F)(F)F)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H27ClF3N5O3/c1-21(2,3)34-20(33)31-10-8-30(9-11-31)17-13-18(27-6-7-28-19(32)22(24,25)26)29-16-12-14(23)4-5-15(16)17/h4-5,12-13H,6-11H2,1-3H3,(H,27,29)(H,28,32)
InChIKeyJQHWGEXSJQDDIO-UHFFFAOYSA-N
XLogP4.04
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate (CID 86591807) is tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(NCCNC(=O)C(F)(F)F)nc3cc(Cl)ccc23)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is JQHWGEXSJQDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O3/c1-21(2,3)34-20(33)31-10-8-30(9-11-31)17-13-18(27-6-7-28-19(32)22(24,25)26)29-16-12-14(23)4-5-15(16)17/h4-5,12-13H,6-11H2,1-3H3,(H,27,29)(H,28,32).
What are the key properties of tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 501.94 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86591807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).