(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;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O7S — CID 155857902

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;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h7-8,13,15-16H,4-6,9-12H2,1-3H3;2*(H,6,7)/t15-,16+,17+;;/m1../s1
InChIKeyDHXWQKVEOJCNOJ-LKLBIAKRSA-N
MW596.55 g/mol
LogP2.09
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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857902) has the molecular formula C21H30F6N4O7S and a molecular weight of 596.55 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID155857902
Molecular FormulaC21H30F6N4O7S
Molecular Weight596.55 g/mol
Exact Mass596.17
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;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h7-8,13,15-16H,4-6,9-12H2,1-3H3;2*(H,6,7)/t15-,16+,17+;;/m1../s1
InChIKeyDHXWQKVEOJCNOJ-LKLBIAKRSA-N
XLogP2.09
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.55
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 155857902) 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;bis(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;bis(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;bis(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.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DHXWQKVEOJCNOJ-LKLBIAKRSA-N. The full InChI is InChI=1S/C17H28N4O3S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h7-8,13,15-16H,4-6,9-12H2,1-3H3;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.55 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).