[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C17H21F2N3O2 — CID 94161022

IUPAC[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2N3O2/c1-20-7-9-21(10-8-20)17(24)15-3-2-6-22(15)16(23)13-11-12(18)4-5-14(13)19/h4-5,11,15H,2-3,6-10H2,1H3/t15-/m0/s1
InChIKeyLACUAMTWAKKDFD-HNNXBMFYSA-N
MW337.37 g/mol
LogP1.34
Rot. Bonds2

About [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 94161022) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID94161022
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2N3O2/c1-20-7-9-21(10-8-20)17(24)15-3-2-6-22(15)16(23)13-11-12(18)4-5-14(13)19/h4-5,11,15H,2-3,6-10H2,1H3/t15-/m0/s1
InChIKeyLACUAMTWAKKDFD-HNNXBMFYSA-N
XLogP1.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2,5-difluorobenzoyl)piperidin-2-yl]-morpholin-4-ylmethanone
CID 95173055
methyl 1-(2,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410121
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859316
1-[2-[4-(2,5-difluorobenzoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 55844070
[1-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 60559316
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884
2-(4-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248357
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 95357640
2-(4-chlorophenyl)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248358
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 95282111
[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 78866401

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 94161022) is [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LACUAMTWAKKDFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-20-7-9-21(10-8-20)17(24)15-3-2-6-22(15)16(23)13-11-12(18)4-5-14(13)19/h4-5,11,15H,2-3,6-10H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 337.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 94161022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).