tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C21H27F3N4O4 — CID 167463168

IUPACtert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H27F3N4O4/c1-20(2,3)32-19(31)28-10-8-27(9-11-28)16-6-4-13(12-14(16)21(22,23)24)25-15-5-7-17(29)26-18(15)30/h4,6,12,15,25H,5,7-11H2,1-3H3,(H,26,29,30)
InChIKeyGORIWVYVVZVQOC-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 167463168) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID167463168
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Nametert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H27F3N4O4/c1-20(2,3)32-19(31)28-10-8-27(9-11-28)16-6-4-13(12-14(16)21(22,23)24)25-15-5-7-17(29)26-18(15)30/h4,6,12,15,25H,5,7-11H2,1-3H3,(H,26,29,30)
InChIKeyGORIWVYVVZVQOC-UHFFFAOYSA-N
XLogP2.98
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591958
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249
tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146523656
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 162726270
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 166117069
3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 164720173
tert-butyl 4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-3-fluoro-2-pyridinyl]piperidine-1-carboxylate
CID 174216398
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 167463168) is tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is GORIWVYVVZVQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4/c1-20(2,3)32-19(31)28-10-8-27(9-11-28)16-6-4-13(12-14(16)21(22,23)24)25-15-5-7-17(29)26-18(15)30/h4,6,12,15,25H,5,7-11H2,1-3H3,(H,26,29,30).
What are the key properties of tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167463168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).