2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid

C30H37F3N2O3 — CID 167062229

About 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid

2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid (PubChem CID 167062229) has the molecular formula C30H37F3N2O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid
• PubChem CID: 167062229
• Molecular Formula: C30H37F3N2O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid
• SMILES: CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1CC(=O)O
• InChI: InChI=1S/C30H37F3N2O3/c1-3-22-16-24(10-11-25(22)18-35-14-13-26(35)17-29(36)37)20(2)34-38-19-21-9-12-27(23-7-5-4-6-8-23)28(15-21)30(31,32)33/h9-12,15-16,23,26H,3-8,13-14,17-19H2,1-2H3,(H,36,37)/b34-20+
• InChIKey: LXSPCSPASXSNFG-QXUDOOCXSA-N
• XLogP: 7.31
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid (CID 167062229) is 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1CC(=O)O.

What is the InChIKey of 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid?

The InChIKey is LXSPCSPASXSNFG-QXUDOOCXSA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-3-22-16-24(10-11-25(22)18-35-14-13-26(35)17-29(36)37)20(2)34-38-19-21-9-12-27(23-7-5-4-6-8-23)28(15-21)30(31,32)33/h9-12,15-16,23,26H,3-8,13-14,17-19H2,1-2H3,(H,36,37)/b34-20+.

What are the key properties of 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid?

2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid has a molecular weight of 530.63 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid is sourced from PubChem (CID 167062229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).