1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C18H15ClF3N3O3 — CID 55817272

IUPAC1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N3O3/c19-13-8-11(18(20,21)22)9-23-16(13)24-4-6-25(7-5-24)17(26)12-2-1-3-14-15(12)28-10-27-14/h1-3,8-9H,4-7,10H2
InChIKeyBYPXLFATUXKWOD-UHFFFAOYSA-N
MW413.78 g/mol
LogP3.44
Rot. Bonds2

About 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 55817272) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID55817272
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N3O3/c19-13-8-11(18(20,21)22)9-23-16(13)24-4-6-25(7-5-24)17(26)12-2-1-3-14-15(12)28-10-27-14/h1-3,8-9H,4-7,10H2
InChIKeyBYPXLFATUXKWOD-UHFFFAOYSA-N
XLogP3.44
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(2-pyridinyl)piperazine
CID 2916912
1,3-Benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4881276
[4-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]piperazino]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 16341496
(7-Chloro-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9451311
N-(5-bromo-2-pyridinyl)-N-ethyl-1,3-benzodioxole-4-carboxamide
CID 53587941
[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone
CID 2742874
1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1500251
4-(1,3-Benzodioxole-4-carbonyl)-1,3-dihydropyrido[2,3-b]pyrazin-2-one
CID 75463371
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3,4-dimethoxybenzoyl)piperazine
CID 5299497
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-methoxybenzamide
CID 54576453
2-chloro-N-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)pyridin-2-yl]benzamide
CID 58487210
(2,2-difluoro-1,3-benzodioxol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 71622805

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 55817272) is 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1cccc2c1OCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is BYPXLFATUXKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c19-13-8-11(18(20,21)22)9-23-16(13)24-4-6-25(7-5-24)17(26)12-2-1-3-14-15(12)28-10-27-14/h1-3,8-9H,4-7,10H2.
What are the key properties of 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 413.78 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55817272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).