[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone

C23H21ClFN3O4S — CID 19501052

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccccc2[N+](=O)[O-])cs1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H21ClFN3O4S/c24-19-12-18(25)6-5-17(19)13-26-7-9-27(10-8-26)23(29)22-11-16(15-33-22)14-32-21-4-2-1-3-20(21)28(30)31/h1-6,11-12,15H,7-10,13-14H2
InChIKeyYURGARVHMPIPCR-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.99
Rot. Bonds7

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19501052) has the molecular formula C23H21ClFN3O4S and a molecular weight of 489.96 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19501052
Molecular FormulaC23H21ClFN3O4S
Molecular Weight489.96 g/mol
Exact Mass489.09
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccccc2[N+](=O)[O-])cs1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H21ClFN3O4S/c24-19-12-18(25)6-5-17(19)13-26-7-9-27(10-8-26)23(29)22-11-16(15-33-22)14-32-21-4-2-1-3-20(21)28(30)31/h1-6,11-12,15H,7-10,13-14H2
InChIKeyYURGARVHMPIPCR-UHFFFAOYSA-N
XLogP4.99
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19503143
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471887
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
CID 19495105
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19503182
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494498
(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19497037
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19503215
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497107
N-(2,5-difluorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501025
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19496991

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone (CID 19501052) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone is O=C(c1cc(COc2ccccc2[N+](=O)[O-])cs1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is YURGARVHMPIPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4S/c24-19-12-18(25)6-5-17(19)13-26-7-9-27(10-8-26)23(29)22-11-16(15-33-22)14-32-21-4-2-1-3-20(21)28(30)31/h1-6,11-12,15H,7-10,13-14H2.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 489.96 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19501052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).