(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid

C19H25F3N2O5S — CID 155838388

IUPAC(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c1-18-10-8-14-15(9-11-18)22-16-4-2-3-5-17(16)23(20,21)19(14)12-13-6-7-13;3-2(4,5)1(6)7/h2-5,13-15H,6-12H2,1H3;(H,6,7)/t14-,15-;/m0./s1
InChIKeyGDQYMXVGKGVRDP-YYLIZZNMSA-N
MW450.48 g/mol
LogP2.58
Rot. Bonds2

About (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid

(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155838388) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155838388
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c1-18-10-8-14-15(9-11-18)22-16-4-2-3-5-17(16)23(20,21)19(14)12-13-6-7-13;3-2(4,5)1(6)7/h2-5,13-15H,6-12H2,1H3;(H,6,7)/t14-,15-;/m0./s1
InChIKeyGDQYMXVGKGVRDP-YYLIZZNMSA-N
XLogP2.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid (CID 155838388) is (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid is CN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is GDQYMXVGKGVRDP-YYLIZZNMSA-N. The full InChI is InChI=1S/C17H24N2O3S.C2HF3O2/c1-18-10-8-14-15(9-11-18)22-16-4-2-3-5-17(16)23(20,21)19(14)12-13-6-7-13;3-2(4,5)1(6)7/h2-5,13-15H,6-12H2,1H3;(H,6,7)/t14-,15-;/m0./s1.
What are the key properties of (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid?
(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).