2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid

C29H35F3N2O3 — CID 170902662

IUPAC2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCc1ccc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1CC)C(=O)O
InChIInChI=1S/C29H35F3N2O3/c1-4-22-15-24(11-12-25(22)17-33-16-19(2)28(35)36)20(3)34-37-18-21-10-13-26(23-8-6-5-7-9-23)27(14-21)29(30,31)32/h10-15,23,33H,2,4-9,16-18H2,1,3H3,(H,35,36)/b34-20-
InChIKeyVKBHIAWEKLJXRV-GXBUFBABSA-N
MW516.60 g/mol
LogP6.99
Rot. Bonds11

About 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid

2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid (PubChem CID 170902662) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
PubChem CID170902662
Molecular FormulaC29H35F3N2O3
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCc1ccc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1CC)C(=O)O
InChIInChI=1S/C29H35F3N2O3/c1-4-22-15-24(11-12-25(22)17-33-16-19(2)28(35)36)20(3)34-37-18-21-10-13-26(23-8-6-5-7-9-23)27(14-21)29(30,31)32/h10-15,23,33H,2,4-9,16-18H2,1,3H3,(H,35,36)/b34-20-
InChIKeyVKBHIAWEKLJXRV-GXBUFBABSA-N
XLogP6.99
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid (CID 170902662) is 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid is C=C(CNCc1ccc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1CC)C(=O)O.
What is the InChIKey of 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid?
The InChIKey is VKBHIAWEKLJXRV-GXBUFBABSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-4-22-15-24(11-12-25(22)17-33-16-19(2)28(35)36)20(3)34-37-18-21-10-13-26(23-8-6-5-7-9-23)27(14-21)29(30,31)32/h10-15,23,33H,2,4-9,16-18H2,1,3H3,(H,35,36)/b34-20-.
What are the key properties of 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid?
2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid has a molecular weight of 516.60 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 170902662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).