[(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate

C18H22ClF3N4O2 — CID 175776853

IUPAC[(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(C(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C18H22ClF3N4O2/c1-11(27)28-10-12-9-25(17(2,3)4)5-6-26(12)16-15(19)13(7-23)14(8-24-16)18(20,21)22/h8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyYBTSFTPXODRONW-GFCCVEGCSA-N
MW418.85 g/mol
LogP3.48
Rot. Bonds3

About [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate

[(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate (PubChem CID 175776853) has the molecular formula C18H22ClF3N4O2 and a molecular weight of 418.85 g/mol. Its IUPAC name is [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate
PubChem CID175776853
Molecular FormulaC18H22ClF3N4O2
Molecular Weight418.85 g/mol
Exact Mass418.14
IUPAC Name[(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(C(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C18H22ClF3N4O2/c1-11(27)28-10-12-9-25(17(2,3)4)5-6-26(12)16-15(19)13(7-23)14(8-24-16)18(20,21)22/h8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyYBTSFTPXODRONW-GFCCVEGCSA-N
XLogP3.48
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate?
The IUPAC name of [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate (CID 175776853) is [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate.
What is the SMILES notation for [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate?
The canonical SMILES for [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate is CC(=O)OC[C@H]1CN(C(C)(C)C)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl.
What is the InChIKey of [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate?
The InChIKey is YBTSFTPXODRONW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22ClF3N4O2/c1-11(27)28-10-12-9-25(17(2,3)4)5-6-26(12)16-15(19)13(7-23)14(8-24-16)18(20,21)22/h8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1.
What are the key properties of [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate?
[(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate has a molecular weight of 418.85 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate is sourced from PubChem (CID 175776853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).