[(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate

C16H15ClF3N3O4S — CID 59754215

IUPAC[(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate
SMILESCc1c(N2C(=O)N3CC[C@@H](OS(C)(=O)=O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C16H15ClF3N3O4S/c1-8-10(4-3-9(7-21)12(8)17)23-14(16(18,19)20)13-11(27-28(2,25)26)5-6-22(13)15(23)24/h3-4,11,13-14H,5-6H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyOXSXUTGWHDBYCU-XBFCOCLRSA-N
MW437.83 g/mol
LogP2.81
Rot. Bonds3

About [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate

[(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate (PubChem CID 59754215) has the molecular formula C16H15ClF3N3O4S and a molecular weight of 437.83 g/mol. Its IUPAC name is [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate
PubChem CID59754215
Molecular FormulaC16H15ClF3N3O4S
Molecular Weight437.83 g/mol
Exact Mass437.04
IUPAC Name[(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate
SMILESCc1c(N2C(=O)N3CC[C@@H](OS(C)(=O)=O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C16H15ClF3N3O4S/c1-8-10(4-3-9(7-21)12(8)17)23-14(16(18,19)20)13-11(27-28(2,25)26)5-6-22(13)15(23)24/h3-4,11,13-14H,5-6H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyOXSXUTGWHDBYCU-XBFCOCLRSA-N
XLogP2.81
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate with MolForge

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Related Compounds

4-[(7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 71081026
4-[(1R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 149240374
4-[(1S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-3-methylbenzonitrile
CID 59754278
4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754270
4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754208
2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
CID 176554564
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 147794640
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754253
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
2-chloro-3-methyl-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 91288534

Frequently Asked Questions

What is the IUPAC name of [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate?
The IUPAC name of [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate (CID 59754215) is [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate.
What is the SMILES notation for [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate?
The canonical SMILES for [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate is Cc1c(N2C(=O)N3CC[C@@H](OS(C)(=O)=O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate?
The InChIKey is OXSXUTGWHDBYCU-XBFCOCLRSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4S/c1-8-10(4-3-9(7-21)12(8)17)23-14(16(18,19)20)13-11(27-28(2,25)26)5-6-22(13)15(23)24/h3-4,11,13-14H,5-6H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate?
[(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate has a molecular weight of 437.83 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate is sourced from PubChem (CID 59754215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).