N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide

C19H21FN4O3 — CID 89227058

IUPACN-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CN(C(=O)C(=O)Nc2ccc(N)c(O)c2)CCN1c1ccc(F)cc1
InChIInChI=1S/C19H21FN4O3/c1-12-11-23(8-9-24(12)15-5-2-13(20)3-6-15)19(27)18(26)22-14-4-7-16(21)17(25)10-14/h2-7,10,12,25H,8-9,11,21H2,1H3,(H,22,26)/t12-/m0/s1
InChIKeyUCSUWWFQOHVYEY-LBPRGKRZSA-N
MW372.40 g/mol
LogP1.79
Rot. Bonds2

About N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide

N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide (PubChem CID 89227058) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide
PubChem CID89227058
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC NameN-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CN(C(=O)C(=O)Nc2ccc(N)c(O)c2)CCN1c1ccc(F)cc1
InChIInChI=1S/C19H21FN4O3/c1-12-11-23(8-9-24(12)15-5-2-13(20)3-6-15)19(27)18(26)22-14-4-7-16(21)17(25)10-14/h2-7,10,12,25H,8-9,11,21H2,1H3,(H,22,26)/t12-/m0/s1
InChIKeyUCSUWWFQOHVYEY-LBPRGKRZSA-N
XLogP1.79
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide (CID 89227058) is N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide is C[C@H]1CN(C(=O)C(=O)Nc2ccc(N)c(O)c2)CCN1c1ccc(F)cc1.
What is the InChIKey of N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide?
The InChIKey is UCSUWWFQOHVYEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-12-11-23(8-9-24(12)15-5-2-13(20)3-6-15)19(27)18(26)22-14-4-7-16(21)17(25)10-14/h2-7,10,12,25H,8-9,11,21H2,1H3,(H,22,26)/t12-/m0/s1.
What are the key properties of N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide?
N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide has a molecular weight of 372.40 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-hydroxyphenyl)-2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 89227058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).