tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C24H30F3N3O2 — CID 167174425

IUPACtert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NCCc3ccccc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H30F3N3O2/c1-23(2,3)32-22(31)30-15-13-29(14-16-30)21-10-9-19(17-20(21)24(25,26)27)28-12-11-18-7-5-4-6-8-18/h4-10,17,28H,11-16H2,1-3H3
InChIKeyDINHHRVGAJMGAJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 167174425) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID167174425
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Nametert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NCCc3ccccc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H30F3N3O2/c1-23(2,3)32-22(31)30-15-13-29(14-16-30)21-10-9-19(17-20(21)24(25,26)27)28-12-11-18-7-5-4-6-8-18/h4-10,17,28H,11-16H2,1-3H3
InChIKeyDINHHRVGAJMGAJ-UHFFFAOYSA-N
XLogP5.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 130303205
tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167463168
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate
CID 86647188
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 175195165
tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167190375
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate
CID 162353529
tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 167174425) is tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NCCc3ccccc3)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is DINHHRVGAJMGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-23(2,3)32-22(31)30-15-13-29(14-16-30)21-10-9-19(17-20(21)24(25,26)27)28-12-11-18-7-5-4-6-8-18/h4-10,17,28H,11-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167174425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).