4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid

C34H39N3O5 — CID 58835085

IUPAC4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C34H39N3O5/c1-24-21-31(42-30-10-7-26(8-11-30)33(38)39)12-9-27(24)22-35-17-13-29(14-18-35)37-32(25-5-3-2-4-6-25)23-36(34(37)40)28-15-19-41-20-16-28/h2-12,21,28-29,32H,13-20,22-23H2,1H3,(H,38,39)/t32-/m0/s1
InChIKeyQJBAKWDXPFZPEO-YTTGMZPUSA-N
MW569.70 g/mol
LogP6.11
Rot. Bonds8

About 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid

4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid (PubChem CID 58835085) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid
PubChem CID58835085
Molecular FormulaC34H39N3O5
Molecular Weight569.70 g/mol
Exact Mass569.29
IUPAC Name4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C34H39N3O5/c1-24-21-31(42-30-10-7-26(8-11-30)33(38)39)12-9-27(24)22-35-17-13-29(14-18-35)37-32(25-5-3-2-4-6-25)23-36(34(37)40)28-15-19-41-20-16-28/h2-12,21,28-29,32H,13-20,22-23H2,1H3,(H,38,39)/t32-/m0/s1
InChIKeyQJBAKWDXPFZPEO-YTTGMZPUSA-N
XLogP6.11
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid?
The IUPAC name of 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid (CID 58835085) is 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid is Cc1cc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid?
The InChIKey is QJBAKWDXPFZPEO-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-24-21-31(42-30-10-7-26(8-11-30)33(38)39)12-9-27(24)22-35-17-13-29(14-18-35)37-32(25-5-3-2-4-6-25)23-36(34(37)40)28-15-19-41-20-16-28/h2-12,21,28-29,32H,13-20,22-23H2,1H3,(H,38,39)/t32-/m0/s1.
What are the key properties of 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid?
4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid has a molecular weight of 569.70 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 58835085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).