3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid

C25H30F3N3O3 — CID 44625753

IUPAC3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cn1
InChIInChI=1S/C25H30F3N3O3/c1-17(23-10-8-19(15-30-23)14-29-12-11-24(32)33)31-34-16-18-7-9-21(20-5-3-2-4-6-20)22(13-18)25(26,27)28/h7-10,13,15,20,29H,2-6,11-12,14,16H2,1H3,(H,32,33)/b31-17+
InChIKeyPAZFHMRKUCGGMT-KBVAKVRCSA-N
MW477.53 g/mol
LogP5.65
Rot. Bonds10

About 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid

3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid (PubChem CID 44625753) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
PubChem CID44625753
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cn1
InChIInChI=1S/C25H30F3N3O3/c1-17(23-10-8-19(15-30-23)14-29-12-11-24(32)33)31-34-16-18-7-9-21(20-5-3-2-4-6-20)22(13-18)25(26,27)28/h7-10,13,15,20,29H,2-6,11-12,14,16H2,1H3,(H,32,33)/b31-17+
InChIKeyPAZFHMRKUCGGMT-KBVAKVRCSA-N
XLogP5.65
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid?
The IUPAC name of 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid (CID 44625753) is 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid is C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cn1.
What is the InChIKey of 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid?
The InChIKey is PAZFHMRKUCGGMT-KBVAKVRCSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-17(23-10-8-19(15-30-23)14-29-12-11-24(32)33)31-34-16-18-7-9-21(20-5-3-2-4-6-20)22(13-18)25(26,27)28/h7-10,13,15,20,29H,2-6,11-12,14,16H2,1H3,(H,32,33)/b31-17+.
What are the key properties of 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid?
3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 477.53 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 44625753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).