(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C19H18BrFN6O — CID 30937567

IUPAC(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C19H18BrFN6O/c20-17-7-2-1-6-16(17)19(28)26-10-8-25(9-11-26)13-18-22-23-24-27(18)15-5-3-4-14(21)12-15/h1-7,12H,8-11,13H2
InChIKeyFXXMKKMHIHWQNX-UHFFFAOYSA-N
MW445.30 g/mol
LogP2.52
Rot. Bonds4

About (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30937567) has the molecular formula C19H18BrFN6O and a molecular weight of 445.30 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30937567
Molecular FormulaC19H18BrFN6O
Molecular Weight445.30 g/mol
Exact Mass444.07
IUPAC Name(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C19H18BrFN6O/c20-17-7-2-1-6-16(17)19(28)26-10-8-25(9-11-26)13-18-22-23-24-27(18)15-5-3-4-14(21)12-15/h1-7,12H,8-11,13H2
InChIKeyFXXMKKMHIHWQNX-UHFFFAOYSA-N
XLogP2.52
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
(2,5-dichlorophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937577
2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 30937464
2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
CID 30858076
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
ethyl 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937494
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 30936606
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937667
N-(3,4-dichlorophenyl)-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340359
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
2-(4-chlorophenoxy)-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858021
1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 30937631

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30937567) is (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is O=C(c1ccccc1Br)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is FXXMKKMHIHWQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN6O/c20-17-7-2-1-6-16(17)19(28)26-10-8-25(9-11-26)13-18-22-23-24-27(18)15-5-3-4-14(21)12-15/h1-7,12H,8-11,13H2.
What are the key properties of (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 445.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30937567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).