3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid

C26H27F3N2O3 — CID 134186953

IUPAC3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCC1=CC=C(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H27F3N2O3/c1-18(21-6-2-19(3-7-21)16-30-15-14-25(32)33)31-34-17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)26(27,28)29/h2-4,6-8,10-13,30H,5,9,14-17H2,1H3,(H,32,33)/b31-18+
InChIKeyVUPOOMHDKWLTKY-FDAWAROLSA-N
MW472.51 g/mol
LogP5.81
Rot. Bonds10

About 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid

3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 134186953) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
PubChem CID134186953
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCC1=CC=C(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H27F3N2O3/c1-18(21-6-2-19(3-7-21)16-30-15-14-25(32)33)31-34-17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)26(27,28)29/h2-4,6-8,10-13,30H,5,9,14-17H2,1H3,(H,32,33)/b31-18+
InChIKeyVUPOOMHDKWLTKY-FDAWAROLSA-N
XLogP5.81
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.81
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-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid (CID 134186953) is 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid is C/C(=N\OCC1=CC=C(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is VUPOOMHDKWLTKY-FDAWAROLSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-18(21-6-2-19(3-7-21)16-30-15-14-25(32)33)31-34-17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)26(27,28)29/h2-4,6-8,10-13,30H,5,9,14-17H2,1H3,(H,32,33)/b31-18+.
What are the key properties of 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 472.51 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 134186953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).