[(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone

C32H41F3N4O2 — CID 46882074

About [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone

[(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone (PubChem CID 46882074) has the molecular formula C32H41F3N4O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone
• PubChem CID: 46882074
• Molecular Formula: C32H41F3N4O2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.32
• IUPAC Name: [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone
• SMILES: CCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C2)C[C@@H]1C
• InChI: InChI=1S/C32H41F3N4O2/c1-5-41-28-15-22-12-25(32(33,34)35)6-7-27(22)30(28)39-11-10-37(16-20(39)3)26-13-23-17-38(18-24(23)14-26)31(40)29-19(2)8-9-36-21(29)4/h6-9,12,20,23-24,26,28,30H,5,10-11,13-18H2,1-4H3/t20-,23-,24+,26?,28-,30-/m0/s1
• InChIKey: ZVCWTGCCXHXVSG-SLZGBXGZSA-N
• XLogP: 5.28
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone?

The IUPAC name of [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone (CID 46882074) is [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone.

What is the SMILES notation for [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone?

The canonical SMILES for [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone is CCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C2)C[C@@H]1C.

What is the InChIKey of [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone?

The InChIKey is ZVCWTGCCXHXVSG-SLZGBXGZSA-N. The full InChI is InChI=1S/C32H41F3N4O2/c1-5-41-28-15-22-12-25(32(33,34)35)6-7-27(22)30(28)39-11-10-37(16-20(39)3)26-13-23-17-38(18-24(23)14-26)31(40)29-19(2)8-9-36-21(29)4/h6-9,12,20,23-24,26,28,30H,5,10-11,13-18H2,1-4H3/t20-,23-,24+,26?,28-,30-/m0/s1.

What are the key properties of [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone?

[(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone has a molecular weight of 570.70 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 46882074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).