3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid

C26H30BrF3N2O3 — CID 44625752

IUPAC3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Br)c1
InChIInChI=1S/C26H30BrF3N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+
InChIKeyMKLBCKJXIOCLSN-VTNSRFBWSA-N
MW555.44 g/mol
LogP7.02
Rot. Bonds10

About 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid

3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 44625752) has the molecular formula C26H30BrF3N2O3 and a molecular weight of 555.44 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
PubChem CID44625752
Molecular FormulaC26H30BrF3N2O3
Molecular Weight555.44 g/mol
Exact Mass554.14
IUPAC Name3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Br)c1
InChIInChI=1S/C26H30BrF3N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+
InChIKeyMKLBCKJXIOCLSN-VTNSRFBWSA-N
XLogP7.02
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid (CID 44625752) is 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid is C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Br)c1.
What is the InChIKey of 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is MKLBCKJXIOCLSN-VTNSRFBWSA-N. The full InChI is InChI=1S/C26H30BrF3N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+.
What are the key properties of 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 555.44 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 44625752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).