4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one

C28H33F6N5O — CID 88872935

About 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one

4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 88872935) has the molecular formula C28H33F6N5O and a molecular weight of 569.59 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
• PubChem CID: 88872935
• Molecular Formula: C28H33F6N5O
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.26
• IUPAC Name: 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
• SMILES: O=C(CCCN1CC2CN(c3ccc(C(F)(F)F)cc3)CC2C1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C28H33F6N5O/c29-27(30,31)21-3-6-24(7-4-21)39-17-19-15-37(16-20(19)18-39)11-1-2-26(40)38-12-9-23(10-13-38)36-25-8-5-22(14-35-25)28(32,33)34/h3-8,14,19-20,23H,1-2,9-13,15-18H2,(H,35,36)
• InChIKey: VQVXGZUQGXIRNP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one (CID 88872935) is 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one is O=C(CCCN1CC2CN(c3ccc(C(F)(F)F)cc3)CC2C1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The InChIKey is VQVXGZUQGXIRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N5O/c29-27(30,31)21-3-6-24(7-4-21)39-17-19-15-37(16-20(19)18-39)11-1-2-26(40)38-12-9-23(10-13-38)36-25-8-5-22(14-35-25)28(32,33)34/h3-8,14,19-20,23H,1-2,9-13,15-18H2,(H,35,36).

What are the key properties of 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?

4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 569.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 88872935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).