N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid

C20H29FN4O4 — CID 154909289

IUPACN-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid
SMILESCCN1CCCC(NC(=O)N2CCN(Cc3ccccc3F)C(=O)C2)C1.O=CO
InChIInChI=1S/C19H27FN4O2.CH2O2/c1-2-22-9-5-7-16(13-22)21-19(26)24-11-10-23(18(25)14-24)12-15-6-3-4-8-17(15)20;2-1-3/h3-4,6,8,16H,2,5,7,9-14H2,1H3,(H,21,26);1H,(H,2,3)
InChIKeyKVRGCCPLNGRALO-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.36
Rot. Bonds4

About N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid

N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid (PubChem CID 154909289) has the molecular formula C20H29FN4O4 and a molecular weight of 408.47 g/mol. Its IUPAC name is N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid
PubChem CID154909289
Molecular FormulaC20H29FN4O4
Molecular Weight408.47 g/mol
Exact Mass408.22
IUPAC NameN-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid
SMILESCCN1CCCC(NC(=O)N2CCN(Cc3ccccc3F)C(=O)C2)C1.O=CO
InChIInChI=1S/C19H27FN4O2.CH2O2/c1-2-22-9-5-7-16(13-22)21-19(26)24-11-10-23(18(25)14-24)12-15-6-3-4-8-17(15)20;2-1-3/h3-4,6,8,16H,2,5,7,9-14H2,1H3,(H,21,26);1H,(H,2,3)
InChIKeyKVRGCCPLNGRALO-UHFFFAOYSA-N
XLogP1.36
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
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 N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid?
The IUPAC name of N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid (CID 154909289) is N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid.
What is the SMILES notation for N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid?
The canonical SMILES for N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid is CCN1CCCC(NC(=O)N2CCN(Cc3ccccc3F)C(=O)C2)C1.O=CO.
What is the InChIKey of N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid?
The InChIKey is KVRGCCPLNGRALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2.CH2O2/c1-2-22-9-5-7-16(13-22)21-19(26)24-11-10-23(18(25)14-24)12-15-6-3-4-8-17(15)20;2-1-3/h3-4,6,8,16H,2,5,7,9-14H2,1H3,(H,21,26);1H,(H,2,3).
What are the key properties of N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid?
N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid has a molecular weight of 408.47 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-3-yl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide;formic acid is sourced from PubChem (CID 154909289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).