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

C17H20FN3O — CID 124590165

IUPAC[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone
SMILESC[C@H]1CN(C(=O)c2c[nH]cc2-c2ccc(F)cc2)C[C@H](C)N1
InChIInChI=1S/C17H20FN3O/c1-11-9-21(10-12(2)20-11)17(22)16-8-19-7-15(16)13-3-5-14(18)6-4-13/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyQHZUKOIVGPTTIV-RYUDHWBXSA-N
MW301.37 g/mol
LogP2.64
Rot. Bonds2

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

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone (PubChem CID 124590165) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone
PubChem CID124590165
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone
SMILESC[C@H]1CN(C(=O)c2c[nH]cc2-c2ccc(F)cc2)C[C@H](C)N1
InChIInChI=1S/C17H20FN3O/c1-11-9-21(10-12(2)20-11)17(22)16-8-19-7-15(16)13-3-5-14(18)6-4-13/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyQHZUKOIVGPTTIV-RYUDHWBXSA-N
XLogP2.64
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone (CID 124590165) is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone is C[C@H]1CN(C(=O)c2c[nH]cc2-c2ccc(F)cc2)C[C@H](C)N1.
What is the InChIKey of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone?
The InChIKey is QHZUKOIVGPTTIV-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-11-9-21(10-12(2)20-11)17(22)16-8-19-7-15(16)13-3-5-14(18)6-4-13/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone?
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone has a molecular weight of 301.37 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 124590165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).