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

C20H21ClFN3O3 — CID 134584560

IUPACmethyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C20H21ClFN3O3/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
InChIKeyPQBSQNXUMGTXGU-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.30
Rot. Bonds4

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

methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate (PubChem CID 134584560) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
PubChem CID134584560
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Namemethyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C20H21ClFN3O3/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
InChIKeyPQBSQNXUMGTXGU-UHFFFAOYSA-N
XLogP3.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
CID 134584573
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-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895144
methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 154989783
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
CID 134584439
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 140894958
tert-butyl 4-[(3-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160875292
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate (CID 134584560) is methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate?
The InChIKey is PQBSQNXUMGTXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/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.
What are the key properties of methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate?
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate has a molecular weight of 405.86 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 134584560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).