methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate

C19H19ClFN3O4 — CID 25349495

IUPACmethyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(Cc3c(F)cccc3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClFN3O4/c1-28-19(25)14-11-13(5-6-18(14)24(26)27)23-9-7-22(8-10-23)12-15-16(20)3-2-4-17(15)21/h2-6,11H,7-10,12H2,1H3
InChIKeyUTDTVPIBHRGSFC-UHFFFAOYSA-N
MW407.83 g/mol
LogP3.50
Rot. Bonds5

About methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate

methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate (PubChem CID 25349495) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
PubChem CID25349495
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Namemethyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(Cc3c(F)cccc3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClFN3O4/c1-28-19(25)14-11-13(5-6-18(14)24(26)27)23-9-7-22(8-10-23)12-15-16(20)3-2-4-17(15)21/h2-6,11H,7-10,12H2,1H3
InChIKeyUTDTVPIBHRGSFC-UHFFFAOYSA-N
XLogP3.50
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.50
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

[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55882469
methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
CID 1482209
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46807626
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55371397
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate (CID 25349495) is methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate is COC(=O)c1cc(N2CCN(Cc3c(F)cccc3Cl)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate?
The InChIKey is UTDTVPIBHRGSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-28-19(25)14-11-13(5-6-18(14)24(26)27)23-9-7-22(8-10-23)12-15-16(20)3-2-4-17(15)21/h2-6,11H,7-10,12H2,1H3.
What are the key properties of methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate?
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate has a molecular weight of 407.83 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 25349495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).