4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

C23H22F5N3O4 — CID 73212758

IUPAC4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)CCO2
InChIInChI=1S/C23H22F5N3O4/c24-17-2-1-3-18(25)19(17)20(32)31-12-13-34-22(14-31)8-10-30(11-9-22)21(33)29-15-4-6-16(7-5-15)35-23(26,27)28/h1-7H,8-14H2,(H,29,33)
InChIKeySDVVDTWAOBPONX-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.40
Rot. Bonds3

About 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 73212758) has the molecular formula C23H22F5N3O4 and a molecular weight of 499.44 g/mol. Its IUPAC name is 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
PubChem CID73212758
Molecular FormulaC23H22F5N3O4
Molecular Weight499.44 g/mol
Exact Mass499.15
IUPAC Name4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)CCO2
InChIInChI=1S/C23H22F5N3O4/c24-17-2-1-3-18(25)19(17)20(32)31-12-13-34-22(14-31)8-10-30(11-9-22)21(33)29-15-4-6-16(7-5-15)35-23(26,27)28/h1-7H,8-14H2,(H,29,33)
InChIKeySDVVDTWAOBPONX-UHFFFAOYSA-N
XLogP4.40
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (CID 73212758) is 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)CCO2.
What is the InChIKey of 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is SDVVDTWAOBPONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N3O4/c24-17-2-1-3-18(25)19(17)20(32)31-12-13-34-22(14-31)8-10-30(11-9-22)21(33)29-15-4-6-16(7-5-15)35-23(26,27)28/h1-7H,8-14H2,(H,29,33).
What are the key properties of 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?
4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 499.44 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 73212758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).