[(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate

C18H25BrF3N3O2 — CID 175776883

IUPAC[(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(C(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C)c1Br
InChIInChI=1S/C18H25BrF3N3O2/c1-11-14(18(20,21)22)8-23-16(15(11)19)25-7-6-24(17(3,4)5)9-13(25)10-27-12(2)26/h8,13H,6-7,9-10H2,1-5H3/t13-/m1/s1
InChIKeyHAYQKYFIEBEDRT-CYBMUJFWSA-N
MW452.32 g/mol
LogP4.02
Rot. Bonds3

About [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate

[(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate (PubChem CID 175776883) has the molecular formula C18H25BrF3N3O2 and a molecular weight of 452.32 g/mol. Its IUPAC name is [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate
PubChem CID175776883
Molecular FormulaC18H25BrF3N3O2
Molecular Weight452.32 g/mol
Exact Mass451.11
IUPAC Name[(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(C(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C)c1Br
InChIInChI=1S/C18H25BrF3N3O2/c1-11-14(18(20,21)22)8-23-16(15(11)19)25-7-6-24(17(3,4)5)9-13(25)10-27-12(2)26/h8,13H,6-7,9-10H2,1-5H3/t13-/m1/s1
InChIKeyHAYQKYFIEBEDRT-CYBMUJFWSA-N
XLogP4.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate?
The IUPAC name of [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate (CID 175776883) is [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate.
What is the SMILES notation for [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate?
The canonical SMILES for [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate is CC(=O)OC[C@H]1CN(C(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C)c1Br.
What is the InChIKey of [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate?
The InChIKey is HAYQKYFIEBEDRT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25BrF3N3O2/c1-11-14(18(20,21)22)8-23-16(15(11)19)25-7-6-24(17(3,4)5)9-13(25)10-27-12(2)26/h8,13H,6-7,9-10H2,1-5H3/t13-/m1/s1.
What are the key properties of [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate?
[(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate has a molecular weight of 452.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-tert-butylpiperazin-2-yl]methyl acetate is sourced from PubChem (CID 175776883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).