4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide

C22H23FN4O3 — CID 142789125

IUPAC4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide
SMILESN#CC(Cc1ccc(-c2ccc(C(N)=O)c(F)c2)cc1)[C@@H]1CC(C(=O)NN)CCO1
InChIInChI=1S/C22H23FN4O3/c23-19-10-15(5-6-18(19)21(25)28)14-3-1-13(2-4-14)9-17(12-24)20-11-16(7-8-30-20)22(29)27-26/h1-6,10,16-17,20H,7-9,11,26H2,(H2,25,28)(H,27,29)/t16?,17?,20-/m0/s1
InChIKeyCPUBOBPMZYFPEX-UHYCVJNDSA-N
MW410.45 g/mol
LogP2.06
Rot. Bonds6

About 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide

4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide (PubChem CID 142789125) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide
PubChem CID142789125
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide
SMILESN#CC(Cc1ccc(-c2ccc(C(N)=O)c(F)c2)cc1)[C@@H]1CC(C(=O)NN)CCO1
InChIInChI=1S/C22H23FN4O3/c23-19-10-15(5-6-18(19)21(25)28)14-3-1-13(2-4-14)9-17(12-24)20-11-16(7-8-30-20)22(29)27-26/h1-6,10,16-17,20H,7-9,11,26H2,(H2,25,28)(H,27,29)/t16?,17?,20-/m0/s1
InChIKeyCPUBOBPMZYFPEX-UHYCVJNDSA-N
XLogP2.06
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide 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 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide?
The IUPAC name of 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide (CID 142789125) is 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide is N#CC(Cc1ccc(-c2ccc(C(N)=O)c(F)c2)cc1)[C@@H]1CC(C(=O)NN)CCO1.
What is the InChIKey of 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide?
The InChIKey is CPUBOBPMZYFPEX-UHYCVJNDSA-N. The full InChI is InChI=1S/C22H23FN4O3/c23-19-10-15(5-6-18(19)21(25)28)14-3-1-13(2-4-14)9-17(12-24)20-11-16(7-8-30-20)22(29)27-26/h1-6,10,16-17,20H,7-9,11,26H2,(H2,25,28)(H,27,29)/t16?,17?,20-/m0/s1.
What are the key properties of 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide?
4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide has a molecular weight of 410.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 142789125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).