1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone

C20H18FN5O3 — CID 16668514

IUPAC1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(n2nnc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H18FN5O3/c21-15-4-1-13(2-5-15)19-22-24-26(23-19)16-7-9-25(10-8-16)20(27)14-3-6-17-18(11-14)29-12-28-17/h1-6,11,16H,7-10,12H2
InChIKeyZKLCKEYQGHLRMX-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.69
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone (PubChem CID 16668514) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone
PubChem CID16668514
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(n2nnc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H18FN5O3/c21-15-4-1-13(2-5-15)19-22-24-26(23-19)16-7-9-25(10-8-16)20(27)14-3-6-17-18(11-14)29-12-28-17/h1-6,11,16H,7-10,12H2
InChIKeyZKLCKEYQGHLRMX-UHFFFAOYSA-N
XLogP2.69
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46096481
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 42693314
1,3-benzodioxol-5-yl-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]methanone
CID 46982872
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
[4-(4-fluorophenyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164861
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 50925897
2-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltetrazol-2-yl)cyclohexyl]acetamide
CID 175641641
(4-fluorophenyl)-[(3S)-3-[5-(4-methoxyphenyl)tetrazol-2-yl]piperidin-1-yl]methanone
CID 11589020
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42192175
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone (CID 16668514) is 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCC(n2nnc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is ZKLCKEYQGHLRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c21-15-4-1-13(2-5-15)19-22-24-26(23-19)16-7-9-25(10-8-16)20(27)14-3-6-17-18(11-14)29-12-28-17/h1-6,11,16H,7-10,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 395.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[5-(4-fluorophenyl)tetrazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 16668514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).