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

C22H24ClF2N3O2 — CID 66673618

IUPAC4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CCCC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CCC3)CC1
InChIInChI=1S/C22H24ClF2N3O2/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)
InChIKeyDXKLQIMBLKTBCU-UHFFFAOYSA-N
MW435.90 g/mol
LogP5.04
Rot. Bonds6

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

4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid (PubChem CID 66673618) has the molecular formula C22H24ClF2N3O2 and a molecular weight of 435.90 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.

Molecular Properties

Compound Name4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid
PubChem CID66673618
Molecular FormulaC22H24ClF2N3O2
Molecular Weight435.90 g/mol
Exact Mass435.15
IUPAC Name4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CCCC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CCC3)CC1
InChIInChI=1S/C22H24ClF2N3O2/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)
InChIKeyDXKLQIMBLKTBCU-UHFFFAOYSA-N
XLogP5.04
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.90
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 66673618) is 4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid.
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?
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 is 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?
The InChIKey is DXKLQIMBLKTBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O2/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).
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?
4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid has a molecular weight of 435.90 g/mol, XLogP of 5.04, 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 is sourced from PubChem (CID 66673618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).