4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide

C24H26FN3O3 — CID 86875433

IUPAC4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESC#CCOc1ccc(CCNC(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C24H26FN3O3/c1-2-17-31-21-9-7-19(8-10-21)11-12-26-24(30)28-15-13-27(14-16-28)23(29)18-20-5-3-4-6-22(20)25/h1,3-10H,11-18H2,(H,26,30)
InChIKeyHAYMPZYFEPAPQR-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.48
Rot. Bonds7

About 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide

4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 86875433) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID86875433
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESC#CCOc1ccc(CCNC(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C24H26FN3O3/c1-2-17-31-21-9-7-19(8-10-21)11-12-26-24(30)28-15-13-27(14-16-28)23(29)18-20-5-3-4-6-22(20)25/h1,3-10H,11-18H2,(H,26,30)
InChIKeyHAYMPZYFEPAPQR-UHFFFAOYSA-N
XLogP2.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-fluorophenyl)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 113004677
N-[2-(2-fluorophenyl)ethyl]-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109022
N-[2-(4-ethoxyphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110788126
4-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113103417
4-(4-fluorophenoxy)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 86874580
N-[2-(2-fluorophenyl)ethyl]-4-propylpiperazine-1-carboxamide
CID 113103148
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 56564830
4-(2,4-dimethoxyphenyl)-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109057
N-[2-(2-fluorophenyl)ethyl]-4-(4-hydroxybenzoyl)piperazine-1-carboxamide
CID 87000027
N-[2-(2-fluorophenyl)ethyl]-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113109055
2-(2-fluorophenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 78788994
N-[2-(2-fluorophenyl)ethyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110895026

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide (CID 86875433) is 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide is C#CCOc1ccc(CCNC(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is HAYMPZYFEPAPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-2-17-31-21-9-7-19(8-10-21)11-12-26-24(30)28-15-13-27(14-16-28)23(29)18-20-5-3-4-6-22(20)25/h1,3-10H,11-18H2,(H,26,30).
What are the key properties of 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide?
4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 86875433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).