(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide

C25H36F3N3O3S — CID 91061703

About (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide

(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide (PubChem CID 91061703) has the molecular formula C25H36F3N3O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide
• PubChem CID: 91061703
• Molecular Formula: C25H36F3N3O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.24
• IUPAC Name: (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide
• SMILES: CC(C)(C)C[C@H](NC1CCC1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
• InChI: InChI=1S/C25H36F3N3O3S/c1-24(2,3)13-22(29-18-5-4-6-18)23(32)30-21-12-7-16-14-31(15-20(16)21)35(33,34)19-10-8-17(9-11-19)25(26,27)28/h8-11,16,18,20-22,29H,4-7,12-15H2,1-3H3,(H,30,32)/t16-,20+,21+,22+/m1/s1
• InChIKey: FLZZKOYJFHRIFV-SEPFQZFQSA-N
• XLogP: 4.17
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide?

The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide (CID 91061703) is (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide.

What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide?

The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC1CCC1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21.

What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide?

The InChIKey is FLZZKOYJFHRIFV-SEPFQZFQSA-N. The full InChI is InChI=1S/C25H36F3N3O3S/c1-24(2,3)13-22(29-18-5-4-6-18)23(32)30-21-12-7-16-14-31(15-20(16)21)35(33,34)19-10-8-17(9-11-19)25(26,27)28/h8-11,16,18,20-22,29H,4-7,12-15H2,1-3H3,(H,30,32)/t16-,20+,21+,22+/m1/s1.

What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide?

(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide has a molecular weight of 515.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide is sourced from PubChem (CID 91061703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).