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

C23H22F5N3O4 — CID 71679347

IUPAC9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIInChI=1S/C23H22F5N3O4/c24-17-2-1-3-18(25)19(17)20(32)30-10-8-22(9-11-30)14-31(12-13-34-22)21(33)29-15-4-6-16(7-5-15)35-23(26,27)28/h1-7H,8-14H2,(H,29,33)
InChIKeyMODRQQIMIZFZPC-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.40
Rot. Bonds3

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

9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 71679347) has the molecular formula C23H22F5N3O4 and a molecular weight of 499.44 g/mol. Its IUPAC name is 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID71679347
Molecular FormulaC23H22F5N3O4
Molecular Weight499.44 g/mol
Exact Mass499.15
IUPAC Name9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIInChI=1S/C23H22F5N3O4/c24-17-2-1-3-18(25)19(17)20(32)30-10-8-22(9-11-30)14-31(12-13-34-22)21(33)29-15-4-6-16(7-5-15)35-23(26,27)28/h1-7H,8-14H2,(H,29,33)
InChIKeyMODRQQIMIZFZPC-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 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 71679347) is 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1.
What is the InChIKey of 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is MODRQQIMIZFZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N3O4/c24-17-2-1-3-18(25)19(17)20(32)30-10-8-22(9-11-30)14-31(12-13-34-22)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 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-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 9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 71679347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).