[3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C25H24F3N3OS — CID 2741826

IUPAC[3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)c2)cc1
InChIInChI=1S/C25H24F3N3OS/c1-18-7-9-21(10-8-18)33-17-19-4-2-5-20(16-19)24(32)31-14-12-30(13-15-31)23-22(25(26,27)28)6-3-11-29-23/h2-11,16H,12-15,17H2,1H3
InChIKeyBBFXTEWYYPXHKW-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.66
Rot. Bonds5

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

[3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 2741826) has the molecular formula C25H24F3N3OS and a molecular weight of 471.55 g/mol. Its IUPAC name is [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID2741826
Molecular FormulaC25H24F3N3OS
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name[3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)c2)cc1
InChIInChI=1S/C25H24F3N3OS/c1-18-7-9-21(10-8-18)33-17-19-4-2-5-20(16-19)24(32)31-14-12-30(13-15-31)23-22(25(26,27)28)6-3-11-29-23/h2-11,16H,12-15,17H2,1H3
InChIKeyBBFXTEWYYPXHKW-UHFFFAOYSA-N
XLogP5.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 2741826) is [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1ccc(SCc2cccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)c2)cc1.
What is the InChIKey of [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is BBFXTEWYYPXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3OS/c1-18-7-9-21(10-8-18)33-17-19-4-2-5-20(16-19)24(32)31-14-12-30(13-15-31)23-22(25(26,27)28)6-3-11-29-23/h2-11,16H,12-15,17H2,1H3.
What are the key properties of [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 471.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylphenyl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2741826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).