methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate

C24H23ClF3N3O3 — CID 59632250

IUPACmethyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C24H23ClF3N3O3/c1-34-23(33)17-10-12-31(13-11-17)22(32)16-8-6-15(7-9-16)20(14-21(29)24(26,27)28)30-19-5-3-2-4-18(19)25/h2-9,14,17H,10-13,29H2,1H3/b21-14-,30-20+
InChIKeyCJCIKDAOHCKYEW-KWWLPHMASA-N
MW493.91 g/mol
LogP4.89
Rot. Bonds5

About methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate

methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate (PubChem CID 59632250) has the molecular formula C24H23ClF3N3O3 and a molecular weight of 493.91 g/mol. Its IUPAC name is methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate
PubChem CID59632250
Molecular FormulaC24H23ClF3N3O3
Molecular Weight493.91 g/mol
Exact Mass493.14
IUPAC Namemethyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C24H23ClF3N3O3/c1-34-23(33)17-10-12-31(13-11-17)22(32)16-8-6-15(7-9-16)20(14-21(29)24(26,27)28)30-19-5-3-2-4-18(19)25/h2-9,14,17H,10-13,29H2,1H3/b21-14-,30-20+
InChIKeyCJCIKDAOHCKYEW-KWWLPHMASA-N
XLogP4.89
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.91
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate (CID 59632250) is methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)CC1.
What is the InChIKey of methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is CJCIKDAOHCKYEW-KWWLPHMASA-N. The full InChI is InChI=1S/C24H23ClF3N3O3/c1-34-23(33)17-10-12-31(13-11-17)22(32)16-8-6-15(7-9-16)20(14-21(29)24(26,27)28)30-19-5-3-2-4-18(19)25/h2-9,14,17H,10-13,29H2,1H3/b21-14-,30-20+.
What are the key properties of methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate?
methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 493.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59632250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).