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

C19H21FN4O3 — CID 54451062

IUPACN-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide
SMILESCC(=O)N[C@@H]1OC(=O)C(c2ccc(N3CCN(CC#N)CC3)c(F)c2)=C1C
InChIInChI=1S/C19H21FN4O3/c1-12-17(19(26)27-18(12)22-13(2)25)14-3-4-16(15(20)11-14)24-9-7-23(6-5-21)8-10-24/h3-4,11,18H,6-10H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyWUZVJEMHGZYIFG-GOSISDBHSA-N
MW372.40 g/mol
LogP1.26
Rot. Bonds4

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

N-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide (PubChem CID 54451062) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide
PubChem CID54451062
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC NameN-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide
SMILESCC(=O)N[C@@H]1OC(=O)C(c2ccc(N3CCN(CC#N)CC3)c(F)c2)=C1C
InChIInChI=1S/C19H21FN4O3/c1-12-17(19(26)27-18(12)22-13(2)25)14-3-4-16(15(20)11-14)24-9-7-23(6-5-21)8-10-24/h3-4,11,18H,6-10H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyWUZVJEMHGZYIFG-GOSISDBHSA-N
XLogP1.26
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide?
The IUPAC name of N-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide (CID 54451062) is N-[(2R)-4-[4-[4-(cyanomethyl)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-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-4-[4-[4-(cyanomethyl)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(CC#N)CC3)c(F)c2)=C1C.
What is the InChIKey of N-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide?
The InChIKey is WUZVJEMHGZYIFG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-12-17(19(26)27-18(12)22-13(2)25)14-3-4-16(15(20)11-14)24-9-7-23(6-5-21)8-10-24/h3-4,11,18H,6-10H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of N-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide?
N-[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide has a molecular weight of 372.40 g/mol, XLogP of 1.26, 4 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-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-3-methyl-5-oxo-2H-furan-2-yl]acetamide is sourced from PubChem (CID 54451062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).