N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C15H13ClF3N3O3 — CID 34273856

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C15H13ClF3N3O3/c16-9-6-11-12(25-5-1-4-24-11)7-10(9)20-14(23)8-22-3-2-13(21-22)15(17,18)19/h2-3,6-7H,1,4-5,8H2,(H,20,23)
InChIKeyFCCRDBVUKGJUHK-UHFFFAOYSA-N
MW375.73 g/mol
LogP3.36
Rot. Bonds3

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 34273856) has the molecular formula C15H13ClF3N3O3 and a molecular weight of 375.73 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID34273856
Molecular FormulaC15H13ClF3N3O3
Molecular Weight375.73 g/mol
Exact Mass375.06
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C15H13ClF3N3O3/c16-9-6-11-12(25-5-1-4-24-11)7-10(9)20-14(23)8-22-3-2-13(21-22)15(17,18)19/h2-3,6-7H,1,4-5,8H2,(H,20,23)
InChIKeyFCCRDBVUKGJUHK-UHFFFAOYSA-N
XLogP3.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.73
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 34273856) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is FCCRDBVUKGJUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O3/c16-9-6-11-12(25-5-1-4-24-11)7-10(9)20-14(23)8-22-3-2-13(21-22)15(17,18)19/h2-3,6-7H,1,4-5,8H2,(H,20,23).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 375.73 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 34273856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).