3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one

C28H25F7N2O2 — CID 59438640

About 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one

3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one (PubChem CID 59438640) has the molecular formula C28H25F7N2O2 and a molecular weight of 554.51 g/mol. Its IUPAC name is 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one
• PubChem CID: 59438640
• Molecular Formula: C28H25F7N2O2
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.18
• IUPAC Name: 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one
• SMILES: O=C1C=C(N2CC3[C@H](CCN(C(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H]3c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C28H25F7N2O2/c29-21-3-1-17(2-4-21)26-24-15-36(22-5-6-23(38)13-22)14-18(24)7-8-37(26)25(39)11-16-9-19(27(30,31)32)12-20(10-16)28(33,34)35/h1-4,9-10,12-13,18,24,26H,5-8,11,14-15H2/t18-,24?,26+/m1/s1
• InChIKey: XOQQXISEZIMMMR-ZNSGIYGDSA-N
• XLogP: 6.17
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one?

The IUPAC name of 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one (CID 59438640) is 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one.

What is the SMILES notation for 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one?

The canonical SMILES for 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one is O=C1C=C(N2CC3[C@H](CCN(C(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H]3c3ccc(F)cc3)C2)CC1.

What is the InChIKey of 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one?

The InChIKey is XOQQXISEZIMMMR-ZNSGIYGDSA-N. The full InChI is InChI=1S/C28H25F7N2O2/c29-21-3-1-17(2-4-21)26-24-15-36(22-5-6-23(38)13-22)14-18(24)7-8-37(26)25(39)11-16-9-19(27(30,31)32)12-20(10-16)28(33,34)35/h1-4,9-10,12-13,18,24,26H,5-8,11,14-15H2/t18-,24?,26+/m1/s1.

What are the key properties of 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one?

3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one has a molecular weight of 554.51 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 59438640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).