3-(4-acetylpiperazin-1-yl)-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]propanal

C28H34F4N6O4 — CID 88961859

IUPAC3-(4-acetylpiperazin-1-yl)-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]propanal
SMILESCC(=O)N1CCN(C(C(C=O)c2ccc(OC(F)(F)F)c(F)c2)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)CC1
InChIInChI=1S/C28H34F4N6O4/c1-17-13-22(41)25-24(17)26(34-16-33-25)36-7-11-38(12-8-36)27(37-9-5-35(6-10-37)18(2)40)20(15-39)19-3-4-23(21(29)14-19)42-28(30,31)32/h3-4,14-17,20,22,27,41H,5-13H2,1-2H3/t17-,20?,22-,27?/m1/s1
InChIKeyITMMLLWVMZPTDM-DMEZWZHPSA-N
MW594.61 g/mol
LogP2.65
Rot. Bonds7

About 3-(4-acetylpiperazin-1-yl)-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]propanal

3-(4-acetylpiperazin-1-yl)-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]propanal (PubChem CID 88961859) has the molecular formula C28H34F4N6O4 and a molecular weight of 594.61 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-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]propanal.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-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]propanal
PubChem CID88961859
Molecular FormulaC28H34F4N6O4
Molecular Weight594.61 g/mol
Exact Mass594.26
IUPAC Name3-(4-acetylpiperazin-1-yl)-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]propanal
SMILESCC(=O)N1CCN(C(C(C=O)c2ccc(OC(F)(F)F)c(F)c2)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)CC1
InChIInChI=1S/C28H34F4N6O4/c1-17-13-22(41)25-24(17)26(34-16-33-25)36-7-11-38(12-8-36)27(37-9-5-35(6-10-37)18(2)40)20(15-39)19-3-4-23(21(29)14-19)42-28(30,31)32/h3-4,14-17,20,22,27,41H,5-13H2,1-2H3/t17-,20?,22-,27?/m1/s1
InChIKeyITMMLLWVMZPTDM-DMEZWZHPSA-N
XLogP2.65
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-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]propanal?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-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]propanal (CID 88961859) is 3-(4-acetylpiperazin-1-yl)-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]propanal.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-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]propanal?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-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]propanal is CC(=O)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 3-(4-acetylpiperazin-1-yl)-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]propanal?
The InChIKey is ITMMLLWVMZPTDM-DMEZWZHPSA-N. The full InChI is InChI=1S/C28H34F4N6O4/c1-17-13-22(41)25-24(17)26(34-16-33-25)36-7-11-38(12-8-36)27(37-9-5-35(6-10-37)18(2)40)20(15-39)19-3-4-23(21(29)14-19)42-28(30,31)32/h3-4,14-17,20,22,27,41H,5-13H2,1-2H3/t17-,20?,22-,27?/m1/s1.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-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]propanal?
3-(4-acetylpiperazin-1-yl)-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]propanal has a molecular weight of 594.61 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-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]propanal is sourced from PubChem (CID 88961859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).