tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C23H27F3N4O3 — CID 151204968

IUPACtert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(NC(=O)c3cccnc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F3N4O3/c1-22(2,3)33-21(32)30-9-7-29(8-10-30)15-16-11-18(23(24,25)26)13-19(12-16)28-20(31)17-5-4-6-27-14-17/h4-6,11-14H,7-10,15H2,1-3H3,(H,28,31)
InChIKeyNJBVDIPAYBXQII-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 151204968) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID151204968
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Nametert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(NC(=O)c3cccnc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F3N4O3/c1-22(2,3)33-21(32)30-9-7-29(8-10-30)15-16-11-18(23(24,25)26)13-19(12-16)28-20(31)17-5-4-6-27-14-17/h4-6,11-14H,7-10,15H2,1-3H3,(H,28,31)
InChIKeyNJBVDIPAYBXQII-UHFFFAOYSA-N
XLogP4.41
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate
CID 142459219
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364457
tert-butyl 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 177335680
N-[3-[(4-methyl-3-oxopiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 175812419
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146556326
tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
CID 161491360
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
CID 122546539
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
3-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 151204968) is tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(NC(=O)c3cccnc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NJBVDIPAYBXQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-22(2,3)33-21(32)30-9-7-29(8-10-30)15-16-11-18(23(24,25)26)13-19(12-16)28-20(31)17-5-4-6-27-14-17/h4-6,11-14H,7-10,15H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 464.49 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 151204968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).