tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C20H31F3N4O2 — CID 58780595

IUPACtert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)NC(C)c1cc(C(F)(F)F)cnc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31F3N4O2/c1-13(2)25-14(3)16-11-15(20(21,22)23)12-24-17(16)26-7-9-27(10-8-26)18(28)29-19(4,5)6/h11-14,25H,7-10H2,1-6H3
InChIKeyCAFJVGWZYQHRND-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58780595) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58780595
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Nametert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)NC(C)c1cc(C(F)(F)F)cnc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31F3N4O2/c1-13(2)25-14(3)16-11-15(20(21,22)23)12-24-17(16)26-7-9-27(10-8-26)18(28)29-19(4,5)6/h11-14,25H,7-10H2,1-6H3
InChIKeyCAFJVGWZYQHRND-UHFFFAOYSA-N
XLogP4.22
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58780595) is tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)NC(C)c1cc(C(F)(F)F)cnc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CAFJVGWZYQHRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-13(2)25-14(3)16-11-15(20(21,22)23)12-24-17(16)26-7-9-27(10-8-26)18(28)29-19(4,5)6/h11-14,25H,7-10H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 416.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58780595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).