N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid

C25H30F3N3O6 — CID 155860921

IUPACN-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC(C(=O)N(C)Cc2ccccc2)OC2(CCN(C(=O)c3ccco3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3O4.C2HF3O2/c1-24-16-20(21(27)25(2)15-18-7-4-3-5-8-18)30-23(17-24)10-12-26(13-11-23)22(28)19-9-6-14-29-19;3-2(4,5)1(6)7/h3-9,14,20H,10-13,15-17H2,1-2H3;(H,6,7)
InChIKeyGCIGYRVOBBBKAE-UHFFFAOYSA-N
MW525.52 g/mol
LogP2.88
Rot. Bonds4

About N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid

N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155860921) has the molecular formula C25H30F3N3O6 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155860921
Molecular FormulaC25H30F3N3O6
Molecular Weight525.52 g/mol
Exact Mass525.21
IUPAC NameN-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC(C(=O)N(C)Cc2ccccc2)OC2(CCN(C(=O)c3ccco3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3O4.C2HF3O2/c1-24-16-20(21(27)25(2)15-18-7-4-3-5-8-18)30-23(17-24)10-12-26(13-11-23)22(28)19-9-6-14-29-19;3-2(4,5)1(6)7/h3-9,14,20H,10-13,15-17H2,1-2H3;(H,6,7)
InChIKeyGCIGYRVOBBBKAE-UHFFFAOYSA-N
XLogP2.88
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155860836
N-benzyl-9-[(3-fluorophenyl)methyl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide
CID 131669480
furan-2-yl-[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833282
N-benzyl-2-[8-(furan-2-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4093931
furan-2-yl-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842296
2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155862799
[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(furan-2-yl)methanone
CID 133141655
N-benzyl-N,2-dimethyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 87054496
[8-(furan-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
CID 131649618
(3-ethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-(furan-2-yl)methanone
CID 118741004
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(furan-2-yl)methanone
CID 91924984
[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-(furan-2-yl)methanone
CID 97385108

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155860921) is N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid is CN1CC(C(=O)N(C)Cc2ccccc2)OC2(CCN(C(=O)c3ccco3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GCIGYRVOBBBKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.C2HF3O2/c1-24-16-20(21(27)25(2)15-18-7-4-3-5-8-18)30-23(17-24)10-12-26(13-11-23)22(28)19-9-6-14-29-19;3-2(4,5)1(6)7/h3-9,14,20H,10-13,15-17H2,1-2H3;(H,6,7).
What are the key properties of N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid?
N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.52 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(furan-2-carbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).