5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate

C19H27F3N2O4S — CID 144649404

IUPAC5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate
SMILESCSc1ccc(C2=NOC3(CCN(C(=O)CCCC(F)(F)F)CC3)C2)cc1.O.O
InChIInChI=1S/C19H23F3N2O2S.2H2O/c1-27-15-6-4-14(5-7-15)16-13-18(26-23-16)9-11-24(12-10-18)17(25)3-2-8-19(20,21)22;;/h4-7H,2-3,8-13H2,1H3;2*1H2
InChIKeyPDDQVVXUHAOYCS-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.98
Rot. Bonds5

About 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate

5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate (PubChem CID 144649404) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate
PubChem CID144649404
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate
SMILESCSc1ccc(C2=NOC3(CCN(C(=O)CCCC(F)(F)F)CC3)C2)cc1.O.O
InChIInChI=1S/C19H23F3N2O2S.2H2O/c1-27-15-6-4-14(5-7-15)16-13-18(26-23-16)9-11-24(12-10-18)17(25)3-2-8-19(20,21)22;;/h4-7H,2-3,8-13H2,1H3;2*1H2
InChIKeyPDDQVVXUHAOYCS-UHFFFAOYSA-N
XLogP2.98
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate?
The IUPAC name of 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate (CID 144649404) is 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate.
What is the SMILES notation for 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate?
The canonical SMILES for 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate is CSc1ccc(C2=NOC3(CCN(C(=O)CCCC(F)(F)F)CC3)C2)cc1.O.O.
What is the InChIKey of 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate?
The InChIKey is PDDQVVXUHAOYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2S.2H2O/c1-27-15-6-4-14(5-7-15)16-13-18(26-23-16)9-11-24(12-10-18)17(25)3-2-8-19(20,21)22;;/h4-7H,2-3,8-13H2,1H3;2*1H2.
What are the key properties of 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate?
5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate has a molecular weight of 436.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate is sourced from PubChem (CID 144649404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).