1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C20H20F3N3S — CID 2813358

IUPAC1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc2ccccc12
InChIInChI=1S/C20H20F3N3S/c1-14-16-4-2-3-5-17(16)27-18(14)13-25-8-10-26(11-9-25)19-7-6-15(12-24-19)20(21,22)23/h2-7,12H,8-11,13H2,1H3
InChIKeyAEGDDPSFHAWLDN-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.95
Rot. Bonds3

About 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 2813358) has the molecular formula C20H20F3N3S and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID2813358
Molecular FormulaC20H20F3N3S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc2ccccc12
InChIInChI=1S/C20H20F3N3S/c1-14-16-4-2-3-5-17(16)27-18(14)13-25-8-10-26(11-9-25)19-7-6-15(12-24-19)20(21,22)23/h2-7,12H,8-11,13H2,1H3
InChIKeyAEGDDPSFHAWLDN-UHFFFAOYSA-N
XLogP4.95
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 2813358) is 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is Cc1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc2ccccc12.
What is the InChIKey of 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is AEGDDPSFHAWLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3S/c1-14-16-4-2-3-5-17(16)27-18(14)13-25-8-10-26(11-9-25)19-7-6-15(12-24-19)20(21,22)23/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 391.46 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 2813358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).