(6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C19H16F4N2O4S — CID 70976132

IUPAC(6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3)CN12
InChIInChI=1S/C19H16F4N2O4S/c20-12-1-7-16(8-2-12)30(27,28)17-9-14-10-24(18(26)25(14)11-17)13-3-5-15(6-4-13)29-19(21,22)23/h1-8,14,17H,9-11H2/t14-,17+/m0/s1
InChIKeyQGEQPBCNUKFZGM-WMLDXEAASA-N
MW444.41 g/mol
LogP3.58
Rot. Bonds4

About (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 70976132) has the molecular formula C19H16F4N2O4S and a molecular weight of 444.41 g/mol. Its IUPAC name is (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID70976132
Molecular FormulaC19H16F4N2O4S
Molecular Weight444.41 g/mol
Exact Mass444.08
IUPAC Name(6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3)CN12
InChIInChI=1S/C19H16F4N2O4S/c20-12-1-7-16(8-2-12)30(27,28)17-9-14-10-24(18(26)25(14)11-17)13-3-5-15(6-4-13)29-19(21,22)23/h1-8,14,17H,9-11H2/t14-,17+/m0/s1
InChIKeyQGEQPBCNUKFZGM-WMLDXEAASA-N
XLogP3.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 70976132) is (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3)CN12.
What is the InChIKey of (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is QGEQPBCNUKFZGM-WMLDXEAASA-N. The full InChI is InChI=1S/C19H16F4N2O4S/c20-12-1-7-16(8-2-12)30(27,28)17-9-14-10-24(18(26)25(14)11-17)13-3-5-15(6-4-13)29-19(21,22)23/h1-8,14,17H,9-11H2/t14-,17+/m0/s1.
What are the key properties of (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 444.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 70976132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).