tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C25H27F3N4O3 — CID 123323870

IUPACtert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC#Cc1ccnc(NC(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H27F3N4O3/c1-5-17-8-9-29-21(14-17)30-22(33)18-6-7-19(20(15-18)25(26,27)28)16-31-10-12-32(13-11-31)23(34)35-24(2,3)4/h1,6-9,14-15H,10-13,16H2,2-4H3,(H,29,30,33)
InChIKeyVLQVGNZVCZAJRW-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 123323870) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID123323870
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Nametert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC#Cc1ccnc(NC(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H27F3N4O3/c1-5-17-8-9-29-21(14-17)30-22(33)18-6-7-19(20(15-18)25(26,27)28)16-31-10-12-32(13-11-31)23(34)35-24(2,3)4/h1,6-9,14-15H,10-13,16H2,2-4H3,(H,29,30,33)
InChIKeyVLQVGNZVCZAJRW-UHFFFAOYSA-N
XLogP4.39
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[[4-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 162595888
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 46839045
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123281405
4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 144888793
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154186444
N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 123646492
tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90203928
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid
CID 162155775
N-[4-[2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 123199597
tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 139383081
N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144888698
4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123881371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 123323870) is tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is C#Cc1ccnc(NC(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VLQVGNZVCZAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-5-17-8-9-29-21(14-17)30-22(33)18-6-7-19(20(15-18)25(26,27)28)16-31-10-12-32(13-11-31)23(34)35-24(2,3)4/h1,6-9,14-15H,10-13,16H2,2-4H3,(H,29,30,33).
What are the key properties of tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123323870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).