tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C23H28F3N5O3 — CID 10480246

IUPACtert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESC[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@H](C)N1
InChIInChI=1S/C23H28F3N5O3/c1-13-9-29(10-14(2)28-13)21(33)30-11-18-19(20(32)34-22(3,4)5)27-12-31(18)16-7-6-15(8-17(16)30)23(24,25)26/h6-8,12-14,28H,9-11H2,1-5H3/t13-,14+
InChIKeyLVYZKBWVLHDYFV-OKILXGFUSA-N
MW479.50 g/mol
LogP3.97
Rot. Bonds1

About tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10480246) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10480246
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Nametert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESC[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@H](C)N1
InChIInChI=1S/C23H28F3N5O3/c1-13-9-29(10-14(2)28-13)21(33)30-11-18-19(20(32)34-22(3,4)5)27-12-31(18)16-7-6-15(8-17(16)30)23(24,25)26/h6-8,12-14,28H,9-11H2,1-5H3/t13-,14+
InChIKeyLVYZKBWVLHDYFV-OKILXGFUSA-N
XLogP3.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10480246) is tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@H](C)N1.
What is the InChIKey of tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is LVYZKBWVLHDYFV-OKILXGFUSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-13-9-29(10-14(2)28-13)21(33)30-11-18-19(20(32)34-22(3,4)5)27-12-31(18)16-7-6-15(8-17(16)30)23(24,25)26/h6-8,12-14,28H,9-11H2,1-5H3/t13-,14+.
What are the key properties of tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10480246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).