[3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C22H26F3N3OS — CID 2741614

IUPAC[3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)(C)SCc1cccc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H26F3N3OS/c1-21(2,3)30-15-16-6-4-7-17(14-16)20(29)28-12-10-27(11-13-28)19-18(22(23,24)25)8-5-9-26-19/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLVZXKUWSBXVKDX-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.09
Rot. Bonds4

About [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 2741614) has the molecular formula C22H26F3N3OS and a molecular weight of 437.53 g/mol. Its IUPAC name is [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID2741614
Molecular FormulaC22H26F3N3OS
Molecular Weight437.53 g/mol
Exact Mass437.17
IUPAC Name[3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)(C)SCc1cccc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H26F3N3OS/c1-21(2,3)30-15-16-6-4-7-17(14-16)20(29)28-12-10-27(11-13-28)19-18(22(23,24)25)8-5-9-26-19/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLVZXKUWSBXVKDX-UHFFFAOYSA-N
XLogP5.09
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 2741614) is [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)(C)SCc1cccc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c1.
What is the InChIKey of [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LVZXKUWSBXVKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3OS/c1-21(2,3)30-15-16-6-4-7-17(14-16)20(29)28-12-10-27(11-13-28)19-18(22(23,24)25)8-5-9-26-19/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 437.53 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylsulfanylmethyl)phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2741614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).