4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

C32H39ClN4O4 — CID 143414084

About 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 143414084) has the molecular formula C32H39ClN4O4 and a molecular weight of 579.14 g/mol. Its IUPAC name is 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 143414084
• Molecular Formula: C32H39ClN4O4
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.27
• IUPAC Name: 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
• SMILES: CC1CC=C(Cl)C=C1[C@@H]1CN(C(C)(C)C)C(=O)N1C1CCN(Cc2ccc(Oc3ccc(C(=O)O)cc3)nc2)CC1
• InChI: InChI=1S/C32H39ClN4O4/c1-21-5-9-24(33)17-27(21)28-20-36(32(2,3)4)31(40)37(28)25-13-15-35(16-14-25)19-22-6-12-29(34-18-22)41-26-10-7-23(8-11-26)30(38)39/h6-12,17-18,21,25,28H,5,13-16,19-20H2,1-4H3,(H,38,39)/t21?,28-/m0/s1
• InChIKey: BTWYXVFMHZZDNK-QVWGJOIVSA-N
• XLogP: 6.53
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 143414084) is 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is CC1CC=C(Cl)C=C1[C@@H]1CN(C(C)(C)C)C(=O)N1C1CCN(Cc2ccc(Oc3ccc(C(=O)O)cc3)nc2)CC1.

What is the InChIKey of 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The InChIKey is BTWYXVFMHZZDNK-QVWGJOIVSA-N. The full InChI is InChI=1S/C32H39ClN4O4/c1-21-5-9-24(33)17-27(21)28-20-36(32(2,3)4)31(40)37(28)25-13-15-35(16-14-25)19-22-6-12-29(34-18-22)41-26-10-7-23(8-11-26)30(38)39/h6-12,17-18,21,25,28H,5,13-16,19-20H2,1-4H3,(H,38,39)/t21?,28-/m0/s1.

What are the key properties of 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 579.14 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[4-[(5R)-3-tert-butyl-5-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 143414084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).