N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O8S — CID 155864656

IUPACN-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC1CCS(=O)(=O)C1)C1=NOC2(CCCN(Cc3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O4S.2C2HF3O2/c23-17(20-15-5-9-27(24,25)12-15)16-10-18(26-21-16)6-3-8-22(13-18)11-14-4-1-2-7-19-14;2*3-2(4,5)1(6)7/h1-2,4,7,15H,3,5-6,8-13H2,(H,20,23);2*(H,6,7)
InChIKeyKXDHKXFXZLVSQR-UHFFFAOYSA-N
MW620.53 g/mol
LogP1.76
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864656) has the molecular formula C22H26F6N4O8S and a molecular weight of 620.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155864656
Molecular FormulaC22H26F6N4O8S
Molecular Weight620.53 g/mol
Exact Mass620.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC1CCS(=O)(=O)C1)C1=NOC2(CCCN(Cc3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O4S.2C2HF3O2/c23-17(20-15-5-9-27(24,25)12-15)16-10-18(26-21-16)6-3-8-22(13-18)11-14-4-1-2-7-19-14;2*3-2(4,5)1(6)7/h1-2,4,7,15H,3,5-6,8-13H2,(H,20,23);2*(H,6,7)
InChIKeyKXDHKXFXZLVSQR-UHFFFAOYSA-N
XLogP1.76
TPSA175.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.53
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

9-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682582
N-(1,1-dioxothiolan-3-yl)-9-[(4-propan-2-ylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155874906
9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695401
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
3-phenyl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134787877
3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 171692507
3-pyridin-2-yl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134789271
(5R)-N-(furan-2-ylmethyl)-7-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491586
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155864656) is N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC1CCS(=O)(=O)C1)C1=NOC2(CCCN(Cc3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KXDHKXFXZLVSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S.2C2HF3O2/c23-17(20-15-5-9-27(24,25)12-15)16-10-18(26-21-16)6-3-8-22(13-18)11-14-4-1-2-7-19-14;2*3-2(4,5)1(6)7/h1-2,4,7,15H,3,5-6,8-13H2,(H,20,23);2*(H,6,7).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 620.53 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).