methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride

C20H22ClF2N3O3 — CID 140894138

IUPACmethyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(F)c2)c(F)c1.Cl
InChIInChI=1S/C20H21F2N3O3.ClH/c1-28-19(26)14-5-6-15(18(22)11-14)13-25(17-4-2-3-16(21)12-17)20(27)24-9-7-23-8-10-24;/h2-6,11-12,23H,7-10,13H2,1H3;1H
InChIKeyHWIARCAVFMXGCO-UHFFFAOYSA-N
MW425.86 g/mol
LogP3.20
Rot. Bonds4

About methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride

methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride (PubChem CID 140894138) has the molecular formula C20H22ClF2N3O3 and a molecular weight of 425.86 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
PubChem CID140894138
Molecular FormulaC20H22ClF2N3O3
Molecular Weight425.86 g/mol
Exact Mass425.13
IUPAC Namemethyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(F)c2)c(F)c1.Cl
InChIInChI=1S/C20H21F2N3O3.ClH/c1-28-19(26)14-5-6-15(18(22)11-14)13-25(17-4-2-3-16(21)12-17)20(27)24-9-7-23-8-10-24;/h2-6,11-12,23H,7-10,13H2,1H3;1H
InChIKeyHWIARCAVFMXGCO-UHFFFAOYSA-N
XLogP3.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 140894958
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
CID 134584573
tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 159297103
methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 154989783
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 140894938
methyl 4-[(N-acetyl-3-fluoroanilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(3-fluoroanilino)methyl]benzoate
CID 161302937
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride (CID 140894138) is methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride is COC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(F)c2)c(F)c1.Cl.
What is the InChIKey of methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride?
The InChIKey is HWIARCAVFMXGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3.ClH/c1-28-19(26)14-5-6-15(18(22)11-14)13-25(17-4-2-3-16(21)12-17)20(27)24-9-7-23-8-10-24;/h2-6,11-12,23H,7-10,13H2,1H3;1H.
What are the key properties of methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride?
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride has a molecular weight of 425.86 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 140894138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).