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

C22H27ClF3N5O3 — CID 21101825

IUPACtert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate
SMILESCC(NC(=O)C(F)(F)F)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C22H27ClF3N5O3/c1-13(28-19(32)22(24,25)26)27-18-12-17(15-6-5-14(23)11-16(15)29-18)30-7-9-31(10-8-30)20(33)34-21(2,3)4/h5-6,11-13H,7-10H2,1-4H3,(H,27,29)(H,28,32)
InChIKeyOECLKIFMRPQOOK-UHFFFAOYSA-N
MW501.94 g/mol
LogP4.38
Rot. Bonds4

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

tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 21101825) has the molecular formula C22H27ClF3N5O3 and a molecular weight of 501.94 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate
PubChem CID21101825
Molecular FormulaC22H27ClF3N5O3
Molecular Weight501.94 g/mol
Exact Mass501.18
IUPAC Nametert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate
SMILESCC(NC(=O)C(F)(F)F)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C22H27ClF3N5O3/c1-13(28-19(32)22(24,25)26)27-18-12-17(15-6-5-14(23)11-16(15)29-18)30-7-9-31(10-8-30)20(33)34-21(2,3)4/h5-6,11-13H,7-10H2,1-4H3,(H,27,29)(H,28,32)
InChIKeyOECLKIFMRPQOOK-UHFFFAOYSA-N
XLogP4.38
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate (CID 21101825) is tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate is CC(NC(=O)C(F)(F)F)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is OECLKIFMRPQOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O3/c1-13(28-19(32)22(24,25)26)27-18-12-17(15-6-5-14(23)11-16(15)29-18)30-7-9-31(10-8-30)20(33)34-21(2,3)4/h5-6,11-13H,7-10H2,1-4H3,(H,27,29)(H,28,32).
What are the key properties of tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 501.94 g/mol, XLogP of 4.38, 4 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-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 21101825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).