(1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid

C19H29F3N4O5S — CID 171696309

IUPAC(1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@@]23CN(Cc4cnn(C)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3S.C2HF3O2/c1-13(2)4-5-21-12-17-11-20(9-14-7-18-19(3)8-14)10-15(24-17)6-16(17)25(21,22)23;3-2(4,5)1(6)7/h7-8,13,15-16H,4-6,9-12H2,1-3H3;(H,6,7)/t15-,16+,17+;/m1./s1
InChIKeyKKGULYROXDOGMP-LPZNKSAJSA-N
MW482.53 g/mol
LogP1.46
Rot. Bonds5

About (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid

(1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 171696309) has the molecular formula C19H29F3N4O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid
PubChem CID171696309
Molecular FormulaC19H29F3N4O5S
Molecular Weight482.53 g/mol
Exact Mass482.18
IUPAC Name(1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@@]23CN(Cc4cnn(C)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3S.C2HF3O2/c1-13(2)4-5-21-12-17-11-20(9-14-7-18-19(3)8-14)10-15(24-17)6-16(17)25(21,22)23;3-2(4,5)1(6)7/h7-8,13,15-16H,4-6,9-12H2,1-3H3;(H,6,7)/t15-,16+,17+;/m1./s1
InChIKeyKKGULYROXDOGMP-LPZNKSAJSA-N
XLogP1.46
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid (CID 171696309) is (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid is CC(C)CCN1C[C@@]23CN(Cc4cnn(C)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is KKGULYROXDOGMP-LPZNKSAJSA-N. The full InChI is InChI=1S/C17H28N4O3S.C2HF3O2/c1-13(2)4-5-21-12-17-11-20(9-14-7-18-19(3)8-14)10-15(24-17)6-16(17)25(21,22)23;3-2(4,5)1(6)7/h7-8,13,15-16H,4-6,9-12H2,1-3H3;(H,6,7)/t15-,16+,17+;/m1./s1.
What are the key properties of (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid?
(1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 482.53 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-(3-methylbutyl)-9-[(1-methylpyrazol-4-yl)methyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).