methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate

C21H22ClF2N3O3 — CID 140894926

IUPACmethyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H22ClF2N3O3/c1-25-7-9-26(10-8-25)21(29)27(16-5-6-18(23)17(22)12-16)13-15-4-3-14(11-19(15)24)20(28)30-2/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyHPWSFCSPMIXWLI-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.78
Rot. Bonds4

About methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate

methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate (PubChem CID 140894926) has the molecular formula C21H22ClF2N3O3 and a molecular weight of 437.87 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
PubChem CID140894926
Molecular FormulaC21H22ClF2N3O3
Molecular Weight437.87 g/mol
Exact Mass437.13
IUPAC Namemethyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H22ClF2N3O3/c1-25-7-9-26(10-8-25)21(29)27(16-5-6-18(23)17(22)12-16)13-15-4-3-14(11-19(15)24)20(28)30-2/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyHPWSFCSPMIXWLI-UHFFFAOYSA-N
XLogP3.78
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate with MolForge

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Related Compounds

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-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide;methyl 3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159840471
N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 162013949
methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 134568725
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate (CID 140894926) is methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The InChIKey is HPWSFCSPMIXWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3/c1-25-7-9-26(10-8-25)21(29)27(16-5-6-18(23)17(22)12-16)13-15-4-3-14(11-19(15)24)20(28)30-2/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate has a molecular weight of 437.87 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 140894926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).