(2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide

C25H23ClFNO2 — CID 164579289

IUPAC(2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide
SMILESC=C[C@H](OCc1ccccc1)[C@H](C(=O)NCc1ccccc1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H23ClFNO2/c1-2-23(30-17-19-11-7-4-8-12-19)24(20-13-21(26)15-22(27)14-20)25(29)28-16-18-9-5-3-6-10-18/h2-15,23-24H,1,16-17H2,(H,28,29)/t23-,24+/m0/s1
InChIKeyWFTDKTVJELAOKX-BJKOFHAPSA-N
MW423.92 g/mol
LogP5.65
Rot. Bonds9

About (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide

(2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide (PubChem CID 164579289) has the molecular formula C25H23ClFNO2 and a molecular weight of 423.92 g/mol. Its IUPAC name is (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide.

Molecular Properties

Compound Name(2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide
PubChem CID164579289
Molecular FormulaC25H23ClFNO2
Molecular Weight423.92 g/mol
Exact Mass423.14
IUPAC Name(2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide
SMILESC=C[C@H](OCc1ccccc1)[C@H](C(=O)NCc1ccccc1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H23ClFNO2/c1-2-23(30-17-19-11-7-4-8-12-19)24(20-13-21(26)15-22(27)14-20)25(29)28-16-18-9-5-3-6-10-18/h2-15,23-24H,1,16-17H2,(H,28,29)/t23-,24+/m0/s1
InChIKeyWFTDKTVJELAOKX-BJKOFHAPSA-N
XLogP5.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide?
The IUPAC name of (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide (CID 164579289) is (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide.
What is the SMILES notation for (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide?
The canonical SMILES for (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide is C=C[C@H](OCc1ccccc1)[C@H](C(=O)NCc1ccccc1)c1cc(F)cc(Cl)c1.
What is the InChIKey of (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide?
The InChIKey is WFTDKTVJELAOKX-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H23ClFNO2/c1-2-23(30-17-19-11-7-4-8-12-19)24(20-13-21(26)15-22(27)14-20)25(29)28-16-18-9-5-3-6-10-18/h2-15,23-24H,1,16-17H2,(H,28,29)/t23-,24+/m0/s1.
What are the key properties of (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide?
(2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide has a molecular weight of 423.92 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-benzyl-2-(3-chloro-5-fluorophenyl)-3-phenylmethoxypent-4-enamide is sourced from PubChem (CID 164579289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).