(3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C24H25F3N2O4S — CID 118684197

IUPAC(3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESC=C(O)c1cc(S(C)(=O)=O)ccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C24H25F3N2O4S/c1-14(30)20-11-18(34(2,32)33)7-8-22(20)28-23(31)29-12-16-9-15(10-17(16)13-29)19-5-3-4-6-21(19)24(25,26)27/h3-8,11,15-17,30H,1,9-10,12-13H2,2H3,(H,28,31)/t15?,16-,17+
InChIKeyGYBFJZVNKDQZPU-ALOPSCKCSA-N
MW494.54 g/mol
LogP5.30
Rot. Bonds4

About (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 118684197) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID118684197
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name(3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESC=C(O)c1cc(S(C)(=O)=O)ccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C24H25F3N2O4S/c1-14(30)20-11-18(34(2,32)33)7-8-22(20)28-23(31)29-12-16-9-15(10-17(16)13-29)19-5-3-4-6-21(19)24(25,26)27/h3-8,11,15-17,30H,1,9-10,12-13H2,2H3,(H,28,31)/t15?,16-,17+
InChIKeyGYBFJZVNKDQZPU-ALOPSCKCSA-N
XLogP5.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 118684197) is (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is C=C(O)c1cc(S(C)(=O)=O)ccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is GYBFJZVNKDQZPU-ALOPSCKCSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-14(30)20-11-18(34(2,32)33)7-8-22(20)28-23(31)29-12-16-9-15(10-17(16)13-29)19-5-3-4-6-21(19)24(25,26)27/h3-8,11,15-17,30H,1,9-10,12-13H2,2H3,(H,28,31)/t15?,16-,17+.
What are the key properties of (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[2-(1-hydroxyethenyl)-4-methylsulfonylphenyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 118684197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).