methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride

C20H22Cl2FN3O3 — CID 140894122

IUPACmethyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(Cl)cc2)c(F)c1.Cl
InChIInChI=1S/C20H21ClFN3O3.ClH/c1-28-19(26)14-2-3-15(18(22)12-14)13-25(17-6-4-16(21)5-7-17)20(27)24-10-8-23-9-11-24;/h2-7,12,23H,8-11,13H2,1H3;1H
InChIKeyHRABWXLBPQDTJG-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.72
Rot. Bonds4

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

methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride (PubChem CID 140894122) has the molecular formula C20H22Cl2FN3O3 and a molecular weight of 442.32 g/mol. Its IUPAC name is methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
PubChem CID140894122
Molecular FormulaC20H22Cl2FN3O3
Molecular Weight442.32 g/mol
Exact Mass441.10
IUPAC Namemethyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(Cl)cc2)c(F)c1.Cl
InChIInChI=1S/C20H21ClFN3O3.ClH/c1-28-19(26)14-2-3-15(18(22)12-14)13-25(17-6-4-16(21)5-7-17)20(27)24-10-8-23-9-11-24;/h2-7,12,23H,8-11,13H2,1H3;1H
InChIKeyHRABWXLBPQDTJG-UHFFFAOYSA-N
XLogP3.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.72
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 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 154989783
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
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 162000401
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
CID 134584573
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894448

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride (CID 140894122) is methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride is COC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(Cl)cc2)c(F)c1.Cl.
What is the InChIKey of methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?
The InChIKey is HRABWXLBPQDTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3.ClH/c1-28-19(26)14-2-3-15(18(22)12-14)13-25(17-6-4-16(21)5-7-17)20(27)24-10-8-23-9-11-24;/h2-7,12,23H,8-11,13H2,1H3;1H.
What are the key properties of methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride has a molecular weight of 442.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 140894122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).