2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid

C22H22F3N3O5S — CID 86297417

IUPAC2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)c(C(=O)O)c1
InChIInChI=1S/C22H22F3N3O5S/c1-34(32,33)15-6-7-18(16(8-15)20(29)30)26-21(31)28-11-13-9-27(10-14(13)12-28)19-5-3-2-4-17(19)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,31)(H,29,30)/t13-,14+
InChIKeyWNUSKFCBFNFJND-OKILXGFUSA-N
MW497.50 g/mol
LogP3.41
Rot. Bonds4

About 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid

2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 86297417) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID86297417
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)c(C(=O)O)c1
InChIInChI=1S/C22H22F3N3O5S/c1-34(32,33)15-6-7-18(16(8-15)20(29)30)26-21(31)28-11-13-9-27(10-14(13)12-28)19-5-3-2-4-17(19)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,31)(H,29,30)/t13-,14+
InChIKeyWNUSKFCBFNFJND-OKILXGFUSA-N
XLogP3.41
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid (CID 86297417) is 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)c(C(=O)O)c1.
What is the InChIKey of 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is WNUSKFCBFNFJND-OKILXGFUSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c1-34(32,33)15-6-7-18(16(8-15)20(29)30)26-21(31)28-11-13-9-27(10-14(13)12-28)19-5-3-2-4-17(19)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,31)(H,29,30)/t13-,14+.
What are the key properties of 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid?
2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 497.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 86297417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).