(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C16H19F5N2O4S — CID 67291912

IUPAC(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CC(F)(F)OC3(CCNCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18F2N2O2S.C2HF3O2/c1-10-2-3-11(21-10)12(19)18-8-13(4-6-17-7-5-13)20-14(15,16)9-18;3-2(4,5)1(6)7/h2-3,17H,4-9H2,1H3;(H,6,7)
InChIKeyOMZLFVONWUYMLB-UHFFFAOYSA-N
MW430.40 g/mol
LogP2.88
Rot. Bonds1

About (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 67291912) has the molecular formula C16H19F5N2O4S and a molecular weight of 430.40 g/mol. Its IUPAC name is (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID67291912
Molecular FormulaC16H19F5N2O4S
Molecular Weight430.40 g/mol
Exact Mass430.10
IUPAC Name(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CC(F)(F)OC3(CCNCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18F2N2O2S.C2HF3O2/c1-10-2-3-11(21-10)12(19)18-8-13(4-6-17-7-5-13)20-14(15,16)9-18;3-2(4,5)1(6)7/h2-3,17H,4-9H2,1H3;(H,6,7)
InChIKeyOMZLFVONWUYMLB-UHFFFAOYSA-N
XLogP2.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 67291912) is (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CC(F)(F)OC3(CCNCC3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OMZLFVONWUYMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S.C2HF3O2/c1-10-2-3-11(21-10)12(19)18-8-13(4-6-17-7-5-13)20-14(15,16)9-18;3-2(4,5)1(6)7/h2-3,17H,4-9H2,1H3;(H,6,7).
What are the key properties of (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.40 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67291912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).