[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone

C17H22F3N3O — CID 91834156

IUPAC[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N1CCN(C2CCNC2)CC1
InChIInChI=1S/C17H22F3N3O/c1-12-2-3-13(17(18,19)20)10-15(12)16(24)23-8-6-22(7-9-23)14-4-5-21-11-14/h2-3,10,14,21H,4-9,11H2,1H3
InChIKeyWTXXUFIZEIKHDT-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.13
Rot. Bonds2

About [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone

[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone (PubChem CID 91834156) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
PubChem CID91834156
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N1CCN(C2CCNC2)CC1
InChIInChI=1S/C17H22F3N3O/c1-12-2-3-13(17(18,19)20)10-15(12)16(24)23-8-6-22(7-9-23)14-4-5-21-11-14/h2-3,10,14,21H,4-9,11H2,1H3
InChIKeyWTXXUFIZEIKHDT-UHFFFAOYSA-N
XLogP2.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone (CID 91834156) is [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone is Cc1ccc(C(F)(F)F)cc1C(=O)N1CCN(C2CCNC2)CC1.
What is the InChIKey of [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone?
The InChIKey is WTXXUFIZEIKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-12-2-3-13(17(18,19)20)10-15(12)16(24)23-8-6-22(7-9-23)14-4-5-21-11-14/h2-3,10,14,21H,4-9,11H2,1H3.
What are the key properties of [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone?
[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone has a molecular weight of 341.38 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 91834156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).