N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

C16H15Cl2F3N2O5 — CID 2160860

IUPACN-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H15Cl2F3N2O5/c17-9-7-11-12(8-10(9)18)28-16(27-11,15(19,20)21)22-13(24)23-3-1-14(2-4-23)25-5-6-26-14/h7-8H,1-6H2,(H,22,24)
InChIKeyPVZFZDHGELQGOZ-UHFFFAOYSA-N
MW443.21 g/mol
LogP3.53
Rot. Bonds1

About N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 2160860) has the molecular formula C16H15Cl2F3N2O5 and a molecular weight of 443.21 g/mol. Its IUPAC name is N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID2160860
Molecular FormulaC16H15Cl2F3N2O5
Molecular Weight443.21 g/mol
Exact Mass442.03
IUPAC NameN-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H15Cl2F3N2O5/c17-9-7-11-12(8-10(9)18)28-16(27-11,15(19,20)21)22-13(24)23-3-1-14(2-4-23)25-5-6-26-14/h7-8H,1-6H2,(H,22,24)
InChIKeyPVZFZDHGELQGOZ-UHFFFAOYSA-N
XLogP3.53
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide (CID 2160860) is N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[5,6-dichloro-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)Oc2cc(Cl)c(Cl)cc2O1)N1CCC2(CC1)OCCO2.
What is the InChIKey of N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is PVZFZDHGELQGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N2O5/c17-9-7-11-12(8-10(9)18)28-16(27-11,15(19,20)21)22-13(24)23-3-1-14(2-4-23)25-5-6-26-14/h7-8H,1-6H2,(H,22,24).
What are the key properties of N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 443.21 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 2160860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).