N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide

C26H31FN4O3 — CID 5308806

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
SMILESCn1c(=O)cc(OCCCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C26H31FN4O3/c1-29-22-9-4-2-7-20(22)24(19-26(29)33)34-18-6-11-25(32)28-12-13-30-14-16-31(17-15-30)23-10-5-3-8-21(23)27/h2-5,7-10,19H,6,11-18H2,1H3,(H,28,32)
InChIKeyOWCCMWHYMMUXTM-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.78
Rot. Bonds9

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide (PubChem CID 5308806) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
PubChem CID5308806
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
SMILESCn1c(=O)cc(OCCCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C26H31FN4O3/c1-29-22-9-4-2-7-20(22)24(19-26(29)33)34-18-6-11-25(32)28-12-13-30-14-16-31(17-15-30)23-10-5-3-8-21(23)27/h2-5,7-10,19H,6,11-18H2,1H3,(H,28,32)
InChIKeyOWCCMWHYMMUXTM-UHFFFAOYSA-N
XLogP2.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide (CID 5308806) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide is Cn1c(=O)cc(OCCCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2ccccc21.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The InChIKey is OWCCMWHYMMUXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-29-22-9-4-2-7-20(22)24(19-26(29)33)34-18-6-11-25(32)28-12-13-30-14-16-31(17-15-30)23-10-5-3-8-21(23)27/h2-5,7-10,19H,6,11-18H2,1H3,(H,28,32).
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide has a molecular weight of 466.56 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide is sourced from PubChem (CID 5308806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).