N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide

C20H23FN4O3 — CID 54213724

IUPACN-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide
SMILESCC(=O)N[C@@H]1OC(=O)C(c2ccc(N3CCN(CCC#N)CC3)c(F)c2)=C1C
InChIInChI=1S/C20H23FN4O3/c1-13-18(20(27)28-19(13)23-14(2)26)15-4-5-17(16(21)12-15)25-10-8-24(9-11-25)7-3-6-22/h4-5,12,19H,3,7-11H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyPXRIYMVRXAYEKG-LJQANCHMSA-N
MW386.43 g/mol
LogP1.65
Rot. Bonds5

About N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide

N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide (PubChem CID 54213724) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide
PubChem CID54213724
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC NameN-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide
SMILESCC(=O)N[C@@H]1OC(=O)C(c2ccc(N3CCN(CCC#N)CC3)c(F)c2)=C1C
InChIInChI=1S/C20H23FN4O3/c1-13-18(20(27)28-19(13)23-14(2)26)15-4-5-17(16(21)12-15)25-10-8-24(9-11-25)7-3-6-22/h4-5,12,19H,3,7-11H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyPXRIYMVRXAYEKG-LJQANCHMSA-N
XLogP1.65
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide?
The IUPAC name of N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide (CID 54213724) is N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide is CC(=O)N[C@@H]1OC(=O)C(c2ccc(N3CCN(CCC#N)CC3)c(F)c2)=C1C.
What is the InChIKey of N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide?
The InChIKey is PXRIYMVRXAYEKG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-13-18(20(27)28-19(13)23-14(2)26)15-4-5-17(16(21)12-15)25-10-8-24(9-11-25)7-3-6-22/h4-5,12,19H,3,7-11H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide?
N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide has a molecular weight of 386.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide is sourced from PubChem (CID 54213724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).