2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C26H33ClFN5O2 — CID 66845083

About 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 66845083) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 66845083
• Molecular Formula: C26H33ClFN5O2
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.23
• IUPAC Name: 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC1(C)CCC(C(C(=O)N2CCN(c3ncnc4c3[C@H](CF)C[C@H]4O)CC2)c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C26H33ClFN5O2/c1-26(2)8-7-19(31-26)21(16-3-5-18(27)6-4-16)25(35)33-11-9-32(10-12-33)24-22-17(14-28)13-20(34)23(22)29-15-30-24/h3-6,15,17,19-21,31,34H,7-14H2,1-2H3/t17-,19?,20+,21?/m0/s1
• InChIKey: AATFGCSBGPLZTP-RCKXYERXSA-N
• XLogP: 3.58
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 66845083) is 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC1(C)CCC(C(C(=O)N2CCN(c3ncnc4c3[C@H](CF)C[C@H]4O)CC2)c2ccc(Cl)cc2)N1.

What is the InChIKey of 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is AATFGCSBGPLZTP-RCKXYERXSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c1-26(2)8-7-19(31-26)21(16-3-5-18(27)6-4-16)25(35)33-11-9-32(10-12-33)24-22-17(14-28)13-20(34)23(22)29-15-30-24/h3-6,15,17,19-21,31,34H,7-14H2,1-2H3/t17-,19?,20+,21?/m0/s1.

What are the key properties of 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 502.03 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-[(5R,7R)-5-(fluoromethyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 66845083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).