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

C19H18ClFN6O — CID 30936606

IUPAC[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClFN6O/c20-14-5-7-15(8-6-14)27-18(22-23-24-27)13-25-9-11-26(12-10-25)19(28)16-3-1-2-4-17(16)21/h1-8H,9-13H2
InChIKeyKTYKIEPMDVKDLA-UHFFFAOYSA-N
MW400.85 g/mol
LogP2.41
Rot. Bonds4

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

[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 30936606) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID30936606
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClFN6O/c20-14-5-7-15(8-6-14)27-18(22-23-24-27)13-25-9-11-26(12-10-25)19(28)16-3-1-2-4-17(16)21/h1-8H,9-13H2
InChIKeyKTYKIEPMDVKDLA-UHFFFAOYSA-N
XLogP2.41
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.41
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-chloro-6-fluorophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937119
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 47536185
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
(2,5-dichlorophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937577
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30936476
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586
(5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30936814
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 30857832
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-cyclopentylmethanone
CID 30936500
(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937567

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone (CID 30936606) is [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is KTYKIEPMDVKDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c20-14-5-7-15(8-6-14)27-18(22-23-24-27)13-25-9-11-26(12-10-25)19(28)16-3-1-2-4-17(16)21/h1-8H,9-13H2.
What are the key properties of [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 400.85 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 30936606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).