3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid

C25H29F3N2O2 — CID 59773058

IUPAC3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(c1)CN(c1ccc(C3CCCCC3)c(C(F)(F)F)c1)C2
InChIInChI=1S/C25H29F3N2O2/c26-25(27,28)23-13-21(8-9-22(23)18-4-2-1-3-5-18)30-15-19-7-6-17(12-20(19)16-30)14-29-11-10-24(31)32/h6-9,12-13,18,29H,1-5,10-11,14-16H2,(H,31,32)
InChIKeyARMLNBYYAIFJMD-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.84
Rot. Bonds7

About 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid

3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid (PubChem CID 59773058) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid
PubChem CID59773058
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(c1)CN(c1ccc(C3CCCCC3)c(C(F)(F)F)c1)C2
InChIInChI=1S/C25H29F3N2O2/c26-25(27,28)23-13-21(8-9-22(23)18-4-2-1-3-5-18)30-15-19-7-6-17(12-20(19)16-30)14-29-11-10-24(31)32/h6-9,12-13,18,29H,1-5,10-11,14-16H2,(H,31,32)
InChIKeyARMLNBYYAIFJMD-UHFFFAOYSA-N
XLogP5.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]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

Related Compounds

3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
CID 11179154
3-[[6-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
CID 75057816
3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91283419
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 126659420
3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid
CID 59773045
3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 87544317
3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 73085970
CID 89097102
CID 89097102
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
CID 142971056
3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 87260634
3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid
CID 169061005
3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 159427868

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid (CID 59773058) is 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2c(c1)CN(c1ccc(C3CCCCC3)c(C(F)(F)F)c1)C2.
What is the InChIKey of 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid?
The InChIKey is ARMLNBYYAIFJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c26-25(27,28)23-13-21(8-9-22(23)18-4-2-1-3-5-18)30-15-19-7-6-17(12-20(19)16-30)14-29-11-10-24(31)32/h6-9,12-13,18,29H,1-5,10-11,14-16H2,(H,31,32).
What are the key properties of 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid?
3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid has a molecular weight of 446.51 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 59773058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).