3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid

C28H35F3N2O3 — CID 91283419

IUPAC3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
SMILESC=C(NOCc1ccc(CNCCC(=O)O)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H35F3N2O3/c1-3-21-15-20(9-10-24(21)17-32-14-13-27(34)35)18-36-33-19(2)23-11-12-25(22-7-5-4-6-8-22)26(16-23)28(29,30)31/h9-12,15-16,22,32-33H,2-8,13-14,17-18H2,1H3,(H,34,35)
InChIKeyWPJOPMAIPWNRJW-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.57
Rot. Bonds12

About 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid

3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid (PubChem CID 91283419) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
PubChem CID91283419
Molecular FormulaC28H35F3N2O3
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC Name3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
SMILESC=C(NOCc1ccc(CNCCC(=O)O)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H35F3N2O3/c1-3-21-15-20(9-10-24(21)17-32-14-13-27(34)35)18-36-33-19(2)23-11-12-25(22-7-5-4-6-8-22)26(16-23)28(29,30)31/h9-12,15-16,22,32-33H,2-8,13-14,17-18H2,1H3,(H,34,35)
InChIKeyWPJOPMAIPWNRJW-UHFFFAOYSA-N
XLogP6.57
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91611620
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
2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
CID 170902662
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 126659420
3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
CID 142971055
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-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 73085970
3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 87544317
2-[1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]acetic acid
CID 151601704

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid (CID 91283419) is 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid is C=C(NOCc1ccc(CNCCC(=O)O)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid?
The InChIKey is WPJOPMAIPWNRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O3/c1-3-21-15-20(9-10-24(21)17-32-14-13-27(34)35)18-36-33-19(2)23-11-12-25(22-7-5-4-6-8-22)26(16-23)28(29,30)31/h9-12,15-16,22,32-33H,2-8,13-14,17-18H2,1H3,(H,34,35).
What are the key properties of 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid?
3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid has a molecular weight of 504.59 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid is sourced from PubChem (CID 91283419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).