(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide

C24H27F2NO2 — CID 164579282

IUPAC(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide
SMILESC=C[C@@H](OC1CCCCC1)[C@H](C(=O)NCc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H27F2NO2/c1-2-22(29-19-11-7-4-8-12-19)23(18-13-14-20(25)21(26)15-18)24(28)27-16-17-9-5-3-6-10-17/h2-3,5-6,9-10,13-15,19,22-23H,1,4,7-8,11-12,16H2,(H,27,28)/t22-,23-/m1/s1
InChIKeyZMFBOOXMYACBGQ-DHIUTWEWSA-N
MW399.48 g/mol
LogP5.27
Rot. Bonds8

About (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide

(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide (PubChem CID 164579282) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide
PubChem CID164579282
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide
SMILESC=C[C@@H](OC1CCCCC1)[C@H](C(=O)NCc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H27F2NO2/c1-2-22(29-19-11-7-4-8-12-19)23(18-13-14-20(25)21(26)15-18)24(28)27-16-17-9-5-3-6-10-17/h2-3,5-6,9-10,13-15,19,22-23H,1,4,7-8,11-12,16H2,(H,27,28)/t22-,23-/m1/s1
InChIKeyZMFBOOXMYACBGQ-DHIUTWEWSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide?
The IUPAC name of (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide (CID 164579282) is (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide.
What is the SMILES notation for (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide?
The canonical SMILES for (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide is C=C[C@@H](OC1CCCCC1)[C@H](C(=O)NCc1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide?
The InChIKey is ZMFBOOXMYACBGQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H27F2NO2/c1-2-22(29-19-11-7-4-8-12-19)23(18-13-14-20(25)21(26)15-18)24(28)27-16-17-9-5-3-6-10-17/h2-3,5-6,9-10,13-15,19,22-23H,1,4,7-8,11-12,16H2,(H,27,28)/t22-,23-/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide?
(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide has a molecular weight of 399.48 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(3,4-difluorophenyl)pent-4-enamide is sourced from PubChem (CID 164579282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).