tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C21H23ClF3N3O2 — CID 58286973

IUPACtert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C21H23ClF3N3O2/c1-20(2,3)30-19(29)28-11-9-27(10-12-28)16-13-15(14-7-5-4-6-8-14)17(18(22)26-16)21(23,24)25/h4-8,13H,9-12H2,1-3H3
InChIKeyQXQHHWGLUFNKJP-UHFFFAOYSA-N
MW441.88 g/mol
LogP5.48
Rot. Bonds2

About tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58286973) has the molecular formula C21H23ClF3N3O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58286973
Molecular FormulaC21H23ClF3N3O2
Molecular Weight441.88 g/mol
Exact Mass441.14
IUPAC Nametert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C21H23ClF3N3O2/c1-20(2,3)30-19(29)28-11-9-27(10-12-28)16-13-15(14-7-5-4-6-8-14)17(18(22)26-16)21(23,24)25/h4-8,13H,9-12H2,1-3H3
InChIKeyQXQHHWGLUFNKJP-UHFFFAOYSA-N
XLogP5.48
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.88
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-Chloro-2-pyridinyl)piperazino]-3-phenyl-2-propen-1-one
CID 5918682
3-[5-[2-(3-Chlorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 58464144
tert-Butyl 7-chloro-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate
CID 10355702
tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate
CID 57396297
1-(6-Chloro-2-pyridinyl)-4-[4-(4-fluorophenyl)butyl]piperazine
CID 44209471
Tert-butyl 4-(6-chloropyridin-2-yl)piperazine-1-carboxylate
CID 20624363
(4R,9aR)-6-Chloro-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
CID 86760225
Ethyl 4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 1942200
[1-(4-Chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733022
2-(4-Chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6734995
1-[6-Chloro-4-(4-fluorophenyl)-2-pyridinyl]-4-methylpiperazine
CID 11630891
1-[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-4-tritylpiperazine
CID 17968608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58286973) is tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QXQHHWGLUFNKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O2/c1-20(2,3)30-19(29)28-11-9-27(10-12-28)16-13-15(14-7-5-4-6-8-14)17(18(22)26-16)21(23,24)25/h4-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 441.88 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58286973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).