3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)

C33H39F9N4O7 — CID 175995368

About 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)

3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175995368) has the molecular formula C33H39F9N4O7 and a molecular weight of 774.68 g/mol. Its IUPAC name is 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175995368
• Molecular Formula: C33H39F9N4O7
• Molecular Weight: 774.68 g/mol
• Exact Mass: 774.27
• IUPAC Name: 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC(N2Cc3c(cccc3N(CCC3CC3)C3CCC(N4CC[C@@H](C(F)(F)F)C4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C29H37F3N4O3.2C2HF3O2/c30-29(31,32)19-13-14-34(16-19)20-6-8-21(9-7-20)35(15-12-18-4-5-18)24-3-1-2-22-23(24)17-36(28(22)39)25-10-11-26(37)33-27(25)38;2*3-2(4,5)1(6)7/h1-3,18-21,25H,4-17H2,(H,33,37,38);2*(H,6,7)/t19-,20?,21?,25?;;/m1../s1
• InChIKey: HYAPKLFVXNUVSI-KSIYJZMNSA-N
• XLogP: 5.52
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid) (CID 175995368) is 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC(N2Cc3c(cccc3N(CCC3CC3)C3CCC(N4CC[C@@H](C(F)(F)F)C4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HYAPKLFVXNUVSI-KSIYJZMNSA-N. The full InChI is InChI=1S/C29H37F3N4O3.2C2HF3O2/c30-29(31,32)19-13-14-34(16-19)20-6-8-21(9-7-20)35(15-12-18-4-5-18)24-3-1-2-22-23(24)17-36(28(22)39)25-10-11-26(37)33-27(25)38;2*3-2(4,5)1(6)7/h1-3,18-21,25H,4-17H2,(H,33,37,38);2*(H,6,7)/t19-,20?,21?,25?;;/m1../s1.

What are the key properties of 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)?

3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 774.68 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175995368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).