tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C16H21ClF3N3O2 — CID 87858867

IUPACtert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClF3N3O2/c1-10-9-22(7-8-23(10)14(24)25-15(2,3)4)12-6-5-11(13(17)21-12)16(18,19)20/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyBYTQATKOGQATMN-JTQLQIEISA-N
MW379.81 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 87858867) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID87858867
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Nametert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClF3N3O2/c1-10-9-22(7-8-23(10)14(24)25-15(2,3)4)12-6-5-11(13(17)21-12)16(18,19)20/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyBYTQATKOGQATMN-JTQLQIEISA-N
XLogP4.20
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 87858867) is tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BYTQATKOGQATMN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21ClF3N3O2/c1-10-9-22(7-8-23(10)14(24)25-15(2,3)4)12-6-5-11(13(17)21-12)16(18,19)20/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 379.81 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 87858867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).