(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

C20H26FN3O — CID 23433308

IUPAC(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(C)[nH]1
InChIInChI=1S/C20H26FN3O/c1-13-9-19(16(4)22-13)20(25)24-11-14(2)23(10-15(24)3)12-17-5-7-18(21)8-6-17/h5-9,14-15,22H,10-12H2,1-4H3
InChIKeyLVCRCHZOQVRTHG-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.51
Rot. Bonds3

About (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (PubChem CID 23433308) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
PubChem CID23433308
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(C)[nH]1
InChIInChI=1S/C20H26FN3O/c1-13-9-19(16(4)22-13)20(25)24-11-14(2)23(10-15(24)3)12-17-5-7-18(21)8-6-17/h5-9,14-15,22H,10-12H2,1-4H3
InChIKeyLVCRCHZOQVRTHG-UHFFFAOYSA-N
XLogP3.51
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 141088327
[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 69269823
1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol
CID 143091484
2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde
CID 143310867
methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
CID 10161985
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
CID 10300235
1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione
CID 23526753
(6-ethoxy-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 21100667
[5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 69270762
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (CID 23433308) is (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(C)[nH]1.
What is the InChIKey of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is LVCRCHZOQVRTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-13-9-19(16(4)22-13)20(25)24-11-14(2)23(10-15(24)3)12-17-5-7-18(21)8-6-17/h5-9,14-15,22H,10-12H2,1-4H3.
What are the key properties of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone?
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 23433308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).