(2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide

C24H18FN3O2 — CID 1349937

IUPAC(2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide
SMILESCC(=O)[C@H](C(=O)Nc1ccc(F)cc1)C(c1ccc2ccccc2c1)C(C#N)C#N
InChIInChI=1S/C24H18FN3O2/c1-15(29)22(24(30)28-21-10-8-20(25)9-11-21)23(19(13-26)14-27)18-7-6-16-4-2-3-5-17(16)12-18/h2-12,19,22-23H,1H3,(H,28,30)/t22-,23?/m0/s1
InChIKeyVEFMLNOKHUKMLJ-NQCNTLBGSA-N
MW399.43 g/mol
LogP4.57
Rot. Bonds6

About (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide

(2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide (PubChem CID 1349937) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide.

Molecular Properties

Compound Name(2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide
PubChem CID1349937
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name(2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide
SMILESCC(=O)[C@H](C(=O)Nc1ccc(F)cc1)C(c1ccc2ccccc2c1)C(C#N)C#N
InChIInChI=1S/C24H18FN3O2/c1-15(29)22(24(30)28-21-10-8-20(25)9-11-21)23(19(13-26)14-27)18-7-6-16-4-2-3-5-17(16)12-18/h2-12,19,22-23H,1H3,(H,28,30)/t22-,23?/m0/s1
InChIKeyVEFMLNOKHUKMLJ-NQCNTLBGSA-N
XLogP4.57
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide?
The IUPAC name of (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide (CID 1349937) is (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide.
What is the SMILES notation for (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide?
The canonical SMILES for (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide is CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)C(c1ccc2ccccc2c1)C(C#N)C#N.
What is the InChIKey of (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide?
The InChIKey is VEFMLNOKHUKMLJ-NQCNTLBGSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-15(29)22(24(30)28-21-10-8-20(25)9-11-21)23(19(13-26)14-27)18-7-6-16-4-2-3-5-17(16)12-18/h2-12,19,22-23H,1H3,(H,28,30)/t22-,23?/m0/s1.
What are the key properties of (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide?
(2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide has a molecular weight of 399.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide is sourced from PubChem (CID 1349937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).