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

C30H37F3N2O3 — CID 167062229

IUPAC2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1CC(=O)O
InChIInChI=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+
InChIKeyLXSPCSPASXSNFG-QXUDOOCXSA-N
MW530.63 g/mol
LogP7.31
Rot. Bonds10

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 Name2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid
PubChem CID167062229
Molecular FormulaC30H37F3N2O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Name2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1CC(=O)O
InChIInChI=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+
InChIKeyLXSPCSPASXSNFG-QXUDOOCXSA-N
XLogP7.31
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).