[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

C18H22FN3O2 — CID 122147175

IUPAC[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)c2cc[nH]c2C)CC1
InChIInChI=1S/C18H22FN3O2/c1-13-16(5-6-20-13)18(23)22-9-7-21(8-10-22)12-14-11-15(19)3-4-17(14)24-2/h3-6,11,20H,7-10,12H2,1-2H3
InChIKeyLZEBDQNHCSGINN-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.43
Rot. Bonds4

About [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (PubChem CID 122147175) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
PubChem CID122147175
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)c2cc[nH]c2C)CC1
InChIInChI=1S/C18H22FN3O2/c1-13-16(5-6-20-13)18(23)22-9-7-21(8-10-22)12-14-11-15(19)3-4-17(14)24-2/h3-6,11,20H,7-10,12H2,1-2H3
InChIKeyLZEBDQNHCSGINN-UHFFFAOYSA-N
XLogP2.43
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20865028
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119833167
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
(4-cyclopentyloxy-3-methoxyphenyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 112835119
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119833182
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 37280547
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110399002
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119833145

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (CID 122147175) is [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is COc1ccc(F)cc1CN1CCN(C(=O)c2cc[nH]c2C)CC1.
What is the InChIKey of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The InChIKey is LZEBDQNHCSGINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13-16(5-6-20-13)18(23)22-9-7-21(8-10-22)12-14-11-15(19)3-4-17(14)24-2/h3-6,11,20H,7-10,12H2,1-2H3.
What are the key properties of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 122147175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).