methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate

C29H27F3N2O5 — CID 11949582

IUPACmethyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N2O5/c1-19(26(35)33-23-11-7-4-8-12-23)17-24(29(30,31)32)25(21-13-15-22(16-14-21)27(36)38-2)34-28(37)39-18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,33,35)(H,34,37)/b24-17-/t19-,25?/m1/s1
InChIKeyAGMPJHCIOFXTSG-AWRTUYFLSA-N
MW540.54 g/mol
LogP6.20
Rot. Bonds9

About methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate

methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate (PubChem CID 11949582) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
PubChem CID11949582
Molecular FormulaC29H27F3N2O5
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Namemethyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N2O5/c1-19(26(35)33-23-11-7-4-8-12-23)17-24(29(30,31)32)25(21-13-15-22(16-14-21)27(36)38-2)34-28(37)39-18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,33,35)(H,34,37)/b24-17-/t19-,25?/m1/s1
InChIKeyAGMPJHCIOFXTSG-AWRTUYFLSA-N
XLogP6.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate (CID 11949582) is methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The InChIKey is AGMPJHCIOFXTSG-AWRTUYFLSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-19(26(35)33-23-11-7-4-8-12-23)17-24(29(30,31)32)25(21-13-15-22(16-14-21)27(36)38-2)34-28(37)39-18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,33,35)(H,34,37)/b24-17-/t19-,25?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate has a molecular weight of 540.54 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate is sourced from PubChem (CID 11949582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).