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

C17H20FN3O2 — CID 51212932

IUPAC[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc[nH]3)CC2)cc1F
InChIInChI=1S/C17H20FN3O2/c1-23-16-5-4-13(11-14(16)18)12-20-7-9-21(10-8-20)17(22)15-3-2-6-19-15/h2-6,11,19H,7-10,12H2,1H3
InChIKeyUMCJFDAZSRLBLU-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.12
Rot. Bonds4

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

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 51212932) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID51212932
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc[nH]3)CC2)cc1F
InChIInChI=1S/C17H20FN3O2/c1-23-16-5-4-13(11-14(16)18)12-20-7-9-21(10-8-20)17(22)15-3-2-6-19-15/h2-6,11,19H,7-10,12H2,1H3
InChIKeyUMCJFDAZSRLBLU-UHFFFAOYSA-N
XLogP2.12
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 31329729
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 32767746
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86876286
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 167752087
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 56814595

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 51212932) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is COc1ccc(CN2CCN(C(=O)c3ccc[nH]3)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is UMCJFDAZSRLBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-23-16-5-4-13(11-14(16)18)12-20-7-9-21(10-8-20)17(22)15-3-2-6-19-15/h2-6,11,19H,7-10,12H2,1H3.
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 317.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 51212932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).