(4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C22H26F3N3O2 — CID 6733931

IUPAC(4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H26F3N3O2/c1-21(2,3)17-6-4-16(5-7-17)15-30-20(29)28-12-10-27(11-13-28)19-9-8-18(14-26-19)22(23,24)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyVWJXGZSHSTVQFM-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.86
Rot. Bonds3

About (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

(4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6733931) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6733931
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H26F3N3O2/c1-21(2,3)17-6-4-16(5-7-17)15-30-20(29)28-12-10-27(11-13-28)19-9-8-18(14-26-19)22(23,24)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyVWJXGZSHSTVQFM-UHFFFAOYSA-N
XLogP4.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6733931) is (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)c1ccc(COC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VWJXGZSHSTVQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-21(2,3)17-6-4-16(5-7-17)15-30-20(29)28-12-10-27(11-13-28)19-9-8-18(14-26-19)22(23,24)25/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
(4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).