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

C18H23F3N2O4S — CID 70975954

IUPAC(6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC(C)CCS(=O)(=O)[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1
InChIInChI=1S/C18H23F3N2O4S/c1-12(2)7-8-28(25,26)16-9-14-10-22(17(24)23(14)11-16)13-3-5-15(6-4-13)27-18(19,20)21/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeySEPFOGBCLAGUQI-GOEBONIOSA-N
MW420.45 g/mol
LogP3.43
Rot. Bonds6

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

(6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 70975954) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is (6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID70975954
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name(6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC(C)CCS(=O)(=O)[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1
InChIInChI=1S/C18H23F3N2O4S/c1-12(2)7-8-28(25,26)16-9-14-10-22(17(24)23(14)11-16)13-3-5-15(6-4-13)27-18(19,20)21/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeySEPFOGBCLAGUQI-GOEBONIOSA-N
XLogP3.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R,7aS)-6-(3-methylbutylsulfonyl)-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-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 70975954) is (6R,7aS)-6-(3-methylbutylsulfonyl)-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-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is CC(C)CCS(=O)(=O)[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1.
What is the InChIKey of (6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is SEPFOGBCLAGUQI-GOEBONIOSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c1-12(2)7-8-28(25,26)16-9-14-10-22(17(24)23(14)11-16)13-3-5-15(6-4-13)27-18(19,20)21/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 420.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 70975954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).