(1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide

C17H21F3N4O3S — CID 162134747

IUPAC(1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide
SMILESN/C(=N/O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C17H21F3N4O3S/c18-17(19,20)9-24-8-16(23-28(24,26)27)13-3-4-14(16)7-12-5-11(15(21)22-25)2-1-10(12)6-13/h1-2,5,13-14,23,25H,3-4,6-9H2,(H2,21,22)/t13-,14+,16+/m0/s1
InChIKeyZJCXAAKRRFHOML-SQWLQELKSA-N
MW418.44 g/mol
LogP1.36
Rot. Bonds2

About (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide

(1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide (PubChem CID 162134747) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide.

Molecular Properties

Compound Name(1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide
PubChem CID162134747
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name(1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide
SMILESN/C(=N/O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C17H21F3N4O3S/c18-17(19,20)9-24-8-16(23-28(24,26)27)13-3-4-14(16)7-12-5-11(15(21)22-25)2-1-10(12)6-13/h1-2,5,13-14,23,25H,3-4,6-9H2,(H2,21,22)/t13-,14+,16+/m0/s1
InChIKeyZJCXAAKRRFHOML-SQWLQELKSA-N
XLogP1.36
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide with MolForge

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Related Compounds

(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboxylic acid
CID 23571113
ethyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-oxopropanoate
CID 71121156
5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 23571175
ethyl (E)-3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methylprop-2-enoate;methyl (1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboxylate
CID 161055118
(1'S,4R,10'R)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631389
(1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 89268409
5'-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 23571214
(1'S,4R,10'R)-5'-tert-butyl-2-cyclopentylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58742124
(1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 91092789
methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
CID 58631466
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
4-bromo-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 154405509

Frequently Asked Questions

What is the IUPAC name of (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide?
The IUPAC name of (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide (CID 162134747) is (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide.
What is the SMILES notation for (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide?
The canonical SMILES for (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide is N/C(=N/O)c1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide?
The InChIKey is ZJCXAAKRRFHOML-SQWLQELKSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c18-17(19,20)9-24-8-16(23-28(24,26)27)13-3-4-14(16)7-12-5-11(15(21)22-25)2-1-10(12)6-13/h1-2,5,13-14,23,25H,3-4,6-9H2,(H2,21,22)/t13-,14+,16+/m0/s1.
What are the key properties of (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide?
(1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide has a molecular weight of 418.44 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,10'S)-N'-hydroxy-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboximidamide is sourced from PubChem (CID 162134747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).