1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C29H33F3N2O3 — CID 11272276

IUPAC1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)/C(=N/OCc2ccc(C4CCCCC4)c(C(F)(F)F)c2)CCC3)C1
InChIInChI=1S/C29H33F3N2O3/c30-29(31,32)26-14-20(10-12-24(26)21-5-2-1-3-6-21)18-37-33-27-8-4-7-22-11-9-19(13-25(22)27)15-34-16-23(17-34)28(35)36/h9-14,21,23H,1-8,15-18H2,(H,35,36)/b33-27+
InChIKeyQQJPDUFMQSQWLT-MUGXBBEHSA-N
MW514.59 g/mol
LogP6.53
Rot. Bonds7

About 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11272276) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11272276
Molecular FormulaC29H33F3N2O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)/C(=N/OCc2ccc(C4CCCCC4)c(C(F)(F)F)c2)CCC3)C1
InChIInChI=1S/C29H33F3N2O3/c30-29(31,32)26-14-20(10-12-24(26)21-5-2-1-3-6-21)18-37-33-27-8-4-7-22-11-9-19(13-25(22)27)15-34-16-23(17-34)28(35)36/h9-14,21,23H,1-8,15-18H2,(H,35,36)/b33-27+
InChIKeyQQJPDUFMQSQWLT-MUGXBBEHSA-N
XLogP6.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.53
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 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 11272276) is 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)/C(=N/OCc2ccc(C4CCCCC4)c(C(F)(F)F)c2)CCC3)C1.
What is the InChIKey of 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QQJPDUFMQSQWLT-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c30-29(31,32)26-14-20(10-12-24(26)21-5-2-1-3-6-21)18-37-33-27-8-4-7-22-11-9-19(13-25(22)27)15-34-16-23(17-34)28(35)36/h9-14,21,23H,1-8,15-18H2,(H,35,36)/b33-27+.
What are the key properties of 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 514.59 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11272276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).