[4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid

C20H22FN3O3 — CID 174386800

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid
SMILESO=CC(Cc1ccccc1)N(C(=O)O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O3/c21-18-8-4-5-9-19(18)22-10-12-23(13-11-22)24(20(26)27)17(15-25)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,26,27)
InChIKeyBWLSMORTLOGKTM-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.65
Rot. Bonds6

About [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid

[4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid (PubChem CID 174386800) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid
PubChem CID174386800
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid
SMILESO=CC(Cc1ccccc1)N(C(=O)O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O3/c21-18-8-4-5-9-19(18)22-10-12-23(13-11-22)24(20(26)27)17(15-25)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,26,27)
InChIKeyBWLSMORTLOGKTM-UHFFFAOYSA-N
XLogP2.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid (CID 174386800) is [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid is O=CC(Cc1ccccc1)N(C(=O)O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid?
The InChIKey is BWLSMORTLOGKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-18-8-4-5-9-19(18)22-10-12-23(13-11-22)24(20(26)27)17(15-25)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,26,27).
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid?
[4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid has a molecular weight of 371.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-(1-oxo-3-phenylpropan-2-yl)carbamic acid is sourced from PubChem (CID 174386800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).