N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

C16H17F3N2O5 — CID 1279745

IUPACN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17F3N2O5/c17-15(18,19)16(25-11-3-1-2-4-12(11)26-16)20-13(22)21-7-5-14(6-8-21)23-9-10-24-14/h1-4H,5-10H2,(H,20,22)
InChIKeyHRACSWZKJNFLFC-UHFFFAOYSA-N
MW374.32 g/mol
LogP2.22
Rot. Bonds1

About N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 1279745) has the molecular formula C16H17F3N2O5 and a molecular weight of 374.32 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID1279745
Molecular FormulaC16H17F3N2O5
Molecular Weight374.32 g/mol
Exact Mass374.11
IUPAC NameN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17F3N2O5/c17-15(18,19)16(25-11-3-1-2-4-12(11)26-16)20-13(22)21-7-5-14(6-8-21)23-9-10-24-14/h1-4H,5-10H2,(H,20,22)
InChIKeyHRACSWZKJNFLFC-UHFFFAOYSA-N
XLogP2.22
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide
CID 713254
N-isobutyl-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756398
N-[2-(dimethylamino)ethyl]-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756402
N-(2-morpholin-4-ylethyl)-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179237
3-Butyl-1-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-YL]urea
CID 2160640
N-(tetrahydrofuran-2-ylmethyl)-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 3238429
N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3243924
N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 2160860
3-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperidine-1-carboxamide
CID 4617710
1-Cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 713257
4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
CID 713258
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 746382

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide (CID 1279745) is N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide is O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2.
What is the InChIKey of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is HRACSWZKJNFLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O5/c17-15(18,19)16(25-11-3-1-2-4-12(11)26-16)20-13(22)21-7-5-14(6-8-21)23-9-10-24-14/h1-4H,5-10H2,(H,20,22).
What are the key properties of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 374.32 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 1279745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).