[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone

C22H20F3N3O2S — CID 24547998

IUPAC[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)17-5-8-20(26-14-17)30-18-6-3-16(4-7-18)21(29)28-11-9-27(10-12-28)15-19-2-1-13-31-19/h1-8,13-14H,9-12,15H2
InChIKeyRTOXVSGSVGCQGL-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.91
Rot. Bonds5

About [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone

[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 24547998) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
PubChem CID24547998
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)17-5-8-20(26-14-17)30-18-6-3-16(4-7-18)21(29)28-11-9-27(10-12-28)15-19-2-1-13-31-19/h1-8,13-14H,9-12,15H2
InChIKeyRTOXVSGSVGCQGL-UHFFFAOYSA-N
XLogP4.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone with MolForge

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Related Compounds

pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
[4-(methylaminomethyl)piperidin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 119546141
6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 11364096
[4-[(4-fluorophenoxy)methyl]phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19585133
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610315
5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 86858542
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11385613
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate
CID 57455852
[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273712
(5-hydroxy-3-pyridinyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 63859389

Frequently Asked Questions

What is the IUPAC name of [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone (CID 24547998) is [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone is O=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is RTOXVSGSVGCQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c23-22(24,25)17-5-8-20(26-14-17)30-18-6-3-16(4-7-18)21(29)28-11-9-27(10-12-28)15-19-2-1-13-31-19/h1-8,13-14H,9-12,15H2.
What are the key properties of [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 447.48 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 24547998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).