N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide

C19H14FN3O2 — CID 86664260

IUPACN-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide
SMILESN#CC(C#N)[C@H](CC(=O)NC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C19H14FN3O2/c20-17-9-5-4-8-15(17)19(25)23-18(24)10-16(14(11-21)12-22)13-6-2-1-3-7-13/h1-9,14,16H,10H2,(H,23,24,25)/t16-/m1/s1
InChIKeyCJKUSRDDZPOWHY-MRXNPFEDSA-N
MW335.34 g/mol
LogP2.92
Rot. Bonds5

About N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide

N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide (PubChem CID 86664260) has the molecular formula C19H14FN3O2 and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide
PubChem CID86664260
Molecular FormulaC19H14FN3O2
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC NameN-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide
SMILESN#CC(C#N)[C@H](CC(=O)NC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C19H14FN3O2/c20-17-9-5-4-8-15(17)19(25)23-18(24)10-16(14(11-21)12-22)13-6-2-1-3-7-13/h1-9,14,16H,10H2,(H,23,24,25)/t16-/m1/s1
InChIKeyCJKUSRDDZPOWHY-MRXNPFEDSA-N
XLogP2.92
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide?
The IUPAC name of N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide (CID 86664260) is N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide?
The canonical SMILES for N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide is N#CC(C#N)[C@H](CC(=O)NC(=O)c1ccccc1F)c1ccccc1.
What is the InChIKey of N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide?
The InChIKey is CJKUSRDDZPOWHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H14FN3O2/c20-17-9-5-4-8-15(17)19(25)23-18(24)10-16(14(11-21)12-22)13-6-2-1-3-7-13/h1-9,14,16H,10H2,(H,23,24,25)/t16-/m1/s1.
What are the key properties of N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide?
N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide has a molecular weight of 335.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide is sourced from PubChem (CID 86664260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).