[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C20H22F3N3O3 — CID 43046940

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCC(C(F)(F)F)C2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C20H22F3N3O3/c1-25-12-15(19(27)26-7-2-4-14(11-26)20(21,22)23)18(24-25)13-5-6-16-17(10-13)29-9-3-8-28-16/h5-6,10,12,14H,2-4,7-9,11H2,1H3
InChIKeyYAVUSRMUUAZOTQ-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.66
Rot. Bonds2

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 43046940) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID43046940
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCC(C(F)(F)F)C2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C20H22F3N3O3/c1-25-12-15(19(27)26-7-2-4-14(11-26)20(21,22)23)18(24-25)13-5-6-16-17(10-13)29-9-3-8-28-16/h5-6,10,12,14H,2-4,7-9,11H2,1H3
InChIKeyYAVUSRMUUAZOTQ-UHFFFAOYSA-N
XLogP3.66
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46651776
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27048956
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
(4-bromo-1-methylpyrazol-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 171384981
(2,4-dichlorophenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 7064237
(5-chloro-2-hydroxyphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 31640799
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
CID 42932150
(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51922925
[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 58204218

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 43046940) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is Cn1cc(C(=O)N2CCCC(C(F)(F)F)C2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is YAVUSRMUUAZOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-25-12-15(19(27)26-7-2-4-14(11-26)20(21,22)23)18(24-25)13-5-6-16-17(10-13)29-9-3-8-28-16/h5-6,10,12,14H,2-4,7-9,11H2,1H3.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 409.41 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 43046940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).