tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate

C24H30F2N2O2 — CID 175111260

IUPACtert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H30F2N2O2/c1-5-21-16-27(23(29)30-24(2,3)4)14-15-28(21)22(17-6-10-19(25)11-7-17)18-8-12-20(26)13-9-18/h6-13,21-22H,5,14-16H2,1-4H3
InChIKeyKEAXGVSIDSRSMF-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate

tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate (PubChem CID 175111260) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
PubChem CID175111260
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Nametert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H30F2N2O2/c1-5-21-16-27(23(29)30-24(2,3)4)14-15-28(21)22(17-6-10-19(25)11-7-17)18-8-12-20(26)13-9-18/h6-13,21-22H,5,14-16H2,1-4H3
InChIKeyKEAXGVSIDSRSMF-UHFFFAOYSA-N
XLogP5.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazine-1-carboxylic acid
CID 170434003
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
CID 170445631
tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate (CID 175111260) is tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate is CCC1CN(C(=O)OC(C)(C)C)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate?
The InChIKey is KEAXGVSIDSRSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-5-21-16-27(23(29)30-24(2,3)4)14-15-28(21)22(17-6-10-19(25)11-7-17)18-8-12-20(26)13-9-18/h6-13,21-22H,5,14-16H2,1-4H3.
What are the key properties of tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate?
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 175111260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).