4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride

C22H25Cl2F2N3O2 — CID 67198201

About 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride

4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride (PubChem CID 67198201) has the molecular formula C22H25Cl2F2N3O2 and a molecular weight of 472.36 g/mol. Its IUPAC name is 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride
• PubChem CID: 67198201
• Molecular Formula: C22H25Cl2F2N3O2
• Molecular Weight: 472.36 g/mol
• Exact Mass: 471.13
• IUPAC Name: 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCCC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CCC3)CC1
• InChI: InChI=1S/C22H24ClF2N3O2.ClH/c23-16-12-17(24)15(11-18(16)25)21-26-19-5-2-4-14(19)22(27-21)28-9-7-13(8-10-28)3-1-6-20(29)30;/h11-13H,1-10H2,(H,29,30);1H
• InChIKey: PLBCVSLNLISUCG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.36
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride?

The IUPAC name of 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride (CID 67198201) is 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride.

What is the SMILES notation for 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride?

The canonical SMILES for 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride is Cl.O=C(O)CCCC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CCC3)CC1.

What is the InChIKey of 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride?

The InChIKey is PLBCVSLNLISUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O2.ClH/c23-16-12-17(24)15(11-18(16)25)21-26-19-5-2-4-14(19)22(27-21)28-9-7-13(8-10-28)3-1-6-20(29)30;/h11-13H,1-10H2,(H,29,30);1H.

What are the key properties of 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride?

4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride has a molecular weight of 472.36 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 67198201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).