10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 118744273

IUPAC10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-2-11-23(20,21)19-9-10-22-14-16(13-19)6-8-18(12-16)15-5-3-4-7-17-15;3-2(4,5)1(6)7/h3-5,7H,2,6,8-14H2,1H3;(H,6,7)
InChIKeySPIRSLQZUSFCRY-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.98
Rot. Bonds4

About 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744273) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744273
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-2-11-23(20,21)19-9-10-22-14-16(13-19)6-8-18(12-16)15-5-3-4-7-17-15;3-2(4,5)1(6)7/h3-5,7H,2,6,8-14H2,1H3;(H,6,7)
InChIKeySPIRSLQZUSFCRY-UHFFFAOYSA-N
XLogP1.98
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 118744273) is 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCOCC2(CCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is SPIRSLQZUSFCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-2-11-23(20,21)19-9-10-22-14-16(13-19)6-8-18(12-16)15-5-3-4-7-17-15;3-2(4,5)1(6)7/h3-5,7H,2,6,8-14H2,1H3;(H,6,7).
What are the key properties of 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).