2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal

C29H38F4N6O3 — CID 87405196

About 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal (PubChem CID 87405196) has the molecular formula C29H38F4N6O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal
• PubChem CID: 87405196
• Molecular Formula: C29H38F4N6O3
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.29
• IUPAC Name: 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal
• SMILES: CC(C)N1CCN(C(C(C=O)c2ccc(OC(F)(F)F)c(F)c2)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)CC1
• InChI: InChI=1S/C29H38F4N6O3/c1-18(2)36-6-10-38(11-7-36)28(21(16-40)20-4-5-24(22(30)15-20)42-29(31,32)33)39-12-8-37(9-13-39)27-25-19(3)14-23(41)26(25)34-17-35-27/h4-5,15-19,21,23,28,41H,6-14H2,1-3H3/t19-,21?,23-,28?/m1/s1
• InChIKey: BYSBTEHPUPAFBM-WXLBMDGMSA-N
• XLogP: 3.51
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal?

The IUPAC name of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal (CID 87405196) is 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal.

What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal?

The canonical SMILES for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal is CC(C)N1CCN(C(C(C=O)c2ccc(OC(F)(F)F)c(F)c2)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)CC1.

What is the InChIKey of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal?

The InChIKey is BYSBTEHPUPAFBM-WXLBMDGMSA-N. The full InChI is InChI=1S/C29H38F4N6O3/c1-18(2)36-6-10-38(11-7-36)28(21(16-40)20-4-5-24(22(30)15-20)42-29(31,32)33)39-12-8-37(9-13-39)27-25-19(3)14-23(41)26(25)34-17-35-27/h4-5,15-19,21,23,28,41H,6-14H2,1-3H3/t19-,21?,23-,28?/m1/s1.

What are the key properties of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal?

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal has a molecular weight of 594.65 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal is sourced from PubChem (CID 87405196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).