4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

C34H43FN4O5 — CID 143414076

IUPAC4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
SMILESC=C(CC/C=C/F)C1CN(C2CCOCC2)C(=O)N1C1CCN(Cc2ccc(Oc3ccc(C(=O)O)cc3)nc2CC)CC1
InChIInChI=1S/C34H43FN4O5/c1-3-30-26(9-12-32(36-30)44-29-10-7-25(8-11-29)33(40)41)22-37-18-13-28(14-19-37)39-31(24(2)6-4-5-17-35)23-38(34(39)42)27-15-20-43-21-16-27/h5,7-12,17,27-28,31H,2-4,6,13-16,18-23H2,1H3,(H,40,41)/b17-5+
InChIKeySKNFVFJNTCAAMT-YAXRCOADSA-N
MW606.74 g/mol
LogP6.20
Rot. Bonds12

About 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 143414076) has the molecular formula C34H43FN4O5 and a molecular weight of 606.74 g/mol. Its IUPAC name is 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
PubChem CID143414076
Molecular FormulaC34H43FN4O5
Molecular Weight606.74 g/mol
Exact Mass606.32
IUPAC Name4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
SMILESC=C(CC/C=C/F)C1CN(C2CCOCC2)C(=O)N1C1CCN(Cc2ccc(Oc3ccc(C(=O)O)cc3)nc2CC)CC1
InChIInChI=1S/C34H43FN4O5/c1-3-30-26(9-12-32(36-30)44-29-10-7-25(8-11-29)33(40)41)22-37-18-13-28(14-19-37)39-31(24(2)6-4-5-17-35)23-38(34(39)42)27-15-20-43-21-16-27/h5,7-12,17,27-28,31H,2-4,6,13-16,18-23H2,1H3,(H,40,41)/b17-5+
InChIKeySKNFVFJNTCAAMT-YAXRCOADSA-N
XLogP6.20
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 143414076) is 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is C=C(CC/C=C/F)C1CN(C2CCOCC2)C(=O)N1C1CCN(Cc2ccc(Oc3ccc(C(=O)O)cc3)nc2CC)CC1.
What is the InChIKey of 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is SKNFVFJNTCAAMT-YAXRCOADSA-N. The full InChI is InChI=1S/C34H43FN4O5/c1-3-30-26(9-12-32(36-30)44-29-10-7-25(8-11-29)33(40)41)22-37-18-13-28(14-19-37)39-31(24(2)6-4-5-17-35)23-38(34(39)42)27-15-20-43-21-16-27/h5,7-12,17,27-28,31H,2-4,6,13-16,18-23H2,1H3,(H,40,41)/b17-5+.
What are the key properties of 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 606.74 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-ethyl-5-[[4-[5-[(5E)-6-fluorohexa-1,5-dien-2-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 143414076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).