N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide

C20H23ClFN3O3 — CID 34820631

IUPACN-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccco1
InChIInChI=1S/C20H23ClFN3O3/c21-17-13-16(22)6-5-15(17)14-24-8-10-25(11-9-24)19(26)4-1-7-23-20(27)18-3-2-12-28-18/h2-3,5-6,12-13H,1,4,7-11,14H2,(H,23,27)
InChIKeyRALCEFIPDMGHMN-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.93
Rot. Bonds7

About N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide

N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide (PubChem CID 34820631) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
PubChem CID34820631
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC NameN-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccco1
InChIInChI=1S/C20H23ClFN3O3/c21-17-13-16(22)6-5-15(17)14-24-8-10-25(11-9-24)19(26)4-1-7-23-20(27)18-3-2-12-28-18/h2-3,5-6,12-13H,1,4,7-11,14H2,(H,23,27)
InChIKeyRALCEFIPDMGHMN-UHFFFAOYSA-N
XLogP2.93
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butyl]furan-2-carboxamide
CID 35349485
N-[4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl]furan-2-carboxamide
CID 134045130
N-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]furan-2-carboxamide
CID 43044219
N-[4-(4-benzoylpiperazin-1-yl)-4-oxobutyl]furan-2-carboxamide
CID 39757861
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 86852812
N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 27851017
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55713045
2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55550622
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
N-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 79030088
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide (CID 34820631) is N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide is O=C(NCCCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccco1.
What is the InChIKey of N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is RALCEFIPDMGHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c21-17-13-16(22)6-5-15(17)14-24-8-10-25(11-9-24)19(26)4-1-7-23-20(27)18-3-2-12-28-18/h2-3,5-6,12-13H,1,4,7-11,14H2,(H,23,27).
What are the key properties of N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 407.87 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 34820631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).