(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid

C18H19F3N4O6S — CID 162621953

IUPAC(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid
SMILESN[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1.O=c1[nH]cccc1S(=O)(=O)O
InChIInChI=1S/C13H14F3N3O2.C5H5NO4S/c14-13(15,16)21-11-3-1-9(2-4-11)19-7-10-5-8(17)6-18(10)12(19)20;7-5-4(11(8,9)10)2-1-3-6-5/h1-4,8,10H,5-7,17H2;1-3H,(H,6,7)(H,8,9,10)/t8-,10+;/m1./s1
InChIKeyYODYBFNOOYXUGJ-SCYNACPDSA-N
MW476.43 g/mol
LogP1.55
Rot. Bonds3

About (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid

(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid (PubChem CID 162621953) has the molecular formula C18H19F3N4O6S and a molecular weight of 476.43 g/mol. Its IUPAC name is (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid.

Molecular Properties

Compound Name(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid
PubChem CID162621953
Molecular FormulaC18H19F3N4O6S
Molecular Weight476.43 g/mol
Exact Mass476.10
IUPAC Name(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid
SMILESN[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1.O=c1[nH]cccc1S(=O)(=O)O
InChIInChI=1S/C13H14F3N3O2.C5H5NO4S/c14-13(15,16)21-11-3-1-9(2-4-11)19-7-10-5-8(17)6-18(10)12(19)20;7-5-4(11(8,9)10)2-1-3-6-5/h1-4,8,10H,5-7,17H2;1-3H,(H,6,7)(H,8,9,10)/t8-,10+;/m1./s1
InChIKeyYODYBFNOOYXUGJ-SCYNACPDSA-N
XLogP1.55
TPSA146.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid
CID 171923900
(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 86673574
N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-4-methylbenzenesulfonamide
CID 70976332
N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121253460
(2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one
CID 95985647
3-[4-(trifluoromethoxy)phenoxy]cyclobutan-1-amine;hydrochloride
CID 167609158
(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one
CID 137359087
5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride
CID 131730791
(9aS)-4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7,9,9a-tetrahydro-1H-pyrazino[1,2-d][1,2,4]triazine-2,8-dicarboxylic acid
CID 137358847
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane
CID 91281565
1-(2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]imidazolidin-2-one
CID 134259735

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid?
The IUPAC name of (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid (CID 162621953) is (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid.
What is the SMILES notation for (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid?
The canonical SMILES for (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid is N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1.O=c1[nH]cccc1S(=O)(=O)O.
What is the InChIKey of (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid?
The InChIKey is YODYBFNOOYXUGJ-SCYNACPDSA-N. The full InChI is InChI=1S/C13H14F3N3O2.C5H5NO4S/c14-13(15,16)21-11-3-1-9(2-4-11)19-7-10-5-8(17)6-18(10)12(19)20;7-5-4(11(8,9)10)2-1-3-6-5/h1-4,8,10H,5-7,17H2;1-3H,(H,6,7)(H,8,9,10)/t8-,10+;/m1./s1.
What are the key properties of (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid?
(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid has a molecular weight of 476.43 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-oxo-1H-pyridine-3-sulfonic acid is sourced from PubChem (CID 162621953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).