2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate

C24H25ClF3N3O2 — CID 162582694

IUPAC2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
SMILESNC(=C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCN2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C24H25ClF3N3O2/c25-19-6-2-3-7-20(19)30-21(16-22(29)24(26,27)28)17-8-10-18(11-9-17)23(32)33-15-14-31-12-4-1-5-13-31/h2-3,6-11,16H,1,4-5,12-15,29H2/b22-16?,30-21+
InChIKeyZMBUSKGRKCOQJQ-GLNDEJBBSA-N
MW479.93 g/mol
LogP5.51
Rot. Bonds7

About 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate

2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate (PubChem CID 162582694) has the molecular formula C24H25ClF3N3O2 and a molecular weight of 479.93 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
PubChem CID162582694
Molecular FormulaC24H25ClF3N3O2
Molecular Weight479.93 g/mol
Exact Mass479.16
IUPAC Name2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
SMILESNC(=C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCN2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C24H25ClF3N3O2/c25-19-6-2-3-7-20(19)30-21(16-22(29)24(26,27)28)17-8-10-18(11-9-17)23(32)33-15-14-31-12-4-1-5-13-31/h2-3,6-11,16H,1,4-5,12-15,29H2/b22-16?,30-21+
InChIKeyZMBUSKGRKCOQJQ-GLNDEJBBSA-N
XLogP5.51
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.93
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate 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

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone
CID 59632010
2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632479
furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632872
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
CID 59633234
2-piperidin-1-ylethyl 4-bromobenzoate
CID 755742
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-piperidin-1-ylethyl 4-(dimethylamino)benzoate
CID 58027720
2-piperidin-1-ylethyl 4-prop-2-enoxybenzoate
CID 2294860
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The IUPAC name of 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate (CID 162582694) is 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate is NC(=C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCN2CCCCC2)cc1)C(F)(F)F.
What is the InChIKey of 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The InChIKey is ZMBUSKGRKCOQJQ-GLNDEJBBSA-N. The full InChI is InChI=1S/C24H25ClF3N3O2/c25-19-6-2-3-7-20(19)30-21(16-22(29)24(26,27)28)17-8-10-18(11-9-17)23(32)33-15-14-31-12-4-1-5-13-31/h2-3,6-11,16H,1,4-5,12-15,29H2/b22-16?,30-21+.
What are the key properties of 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate?
2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate has a molecular weight of 479.93 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate is sourced from PubChem (CID 162582694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).