tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C17H23ClF3N3O3 — CID 164854770

IUPACtert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCc1c(C(F)(F)F)cnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)c1Cl
InChIInChI=1S/C17H23ClF3N3O3/c1-10-12(17(19,20)21)7-22-14(13(10)18)24-6-5-23(8-11(24)9-25)15(26)27-16(2,3)4/h7,11,25H,5-6,8-9H2,1-4H3/t11-/m1/s1
InChIKeyQVMIURCDXCWEGA-LLVKDONJSA-N
MW409.84 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 164854770) has the molecular formula C17H23ClF3N3O3 and a molecular weight of 409.84 g/mol. Its IUPAC name is tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID164854770
Molecular FormulaC17H23ClF3N3O3
Molecular Weight409.84 g/mol
Exact Mass409.14
IUPAC Nametert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCc1c(C(F)(F)F)cnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)c1Cl
InChIInChI=1S/C17H23ClF3N3O3/c1-10-12(17(19,20)21)7-22-14(13(10)18)24-6-5-23(8-11(24)9-25)15(26)27-16(2,3)4/h7,11,25H,5-6,8-9H2,1-4H3/t11-/m1/s1
InChIKeyQVMIURCDXCWEGA-LLVKDONJSA-N
XLogP3.48
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 164854770) is tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate is Cc1c(C(F)(F)F)cnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)c1Cl.
What is the InChIKey of tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is QVMIURCDXCWEGA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23ClF3N3O3/c1-10-12(17(19,20)21)7-22-14(13(10)18)24-6-5-23(8-11(24)9-25)15(26)27-16(2,3)4/h7,11,25H,5-6,8-9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 409.84 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 164854770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).