(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

C17H17BrFN3O — CID 58073332

IUPAC(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)nc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H17BrFN3O/c18-16-6-3-14(11-20-16)17(23)22-9-7-21(8-10-22)12-13-1-4-15(19)5-2-13/h1-6,11H,7-10,12H2
InChIKeyQYJFJNSBTSROEU-UHFFFAOYSA-N
MW378.25 g/mol
LogP2.94
Rot. Bonds3

About (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 58073332) has the molecular formula C17H17BrFN3O and a molecular weight of 378.25 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID58073332
Molecular FormulaC17H17BrFN3O
Molecular Weight378.25 g/mol
Exact Mass377.05
IUPAC Name(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)nc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H17BrFN3O/c18-16-6-3-14(11-20-16)17(23)22-9-7-21(8-10-22)12-13-1-4-15(19)5-2-13/h1-6,11H,7-10,12H2
InChIKeyQYJFJNSBTSROEU-UHFFFAOYSA-N
XLogP2.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26756608
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 66462658
(6-methoxy-3-pyridinyl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 53185123
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 56654101
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
(2,4-dibromophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 155541603
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 58073332) is (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccc(Br)nc1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QYJFJNSBTSROEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O/c18-16-6-3-14(11-20-16)17(23)22-9-7-21(8-10-22)12-13-1-4-15(19)5-2-13/h1-6,11H,7-10,12H2.
What are the key properties of (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 378.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 58073332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).