[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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Related Compounds

2-N-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 89316423
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
CID 118792373
3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
CID 91795487
[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 126424652
[4-(azetidin-3-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 66201170
N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 125168730
[4-(difluoromethoxy)phenyl]-[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 124757608
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 119720576
(5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone
CID 116916850
[4-(azetidin-3-yl)piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 66203300
2,2-diphenyl-1-(4-pyrrolidin-3-ylpiperazin-1-yl)ethanone
CID 155948017
[4-(azetidin-3-yl)piperazin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 66202136

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).