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

C36H34Cl2F4N4O5 — CID 159433799

IUPACmethyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 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.COC(=O)c1ccc(CNc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H22ClF2N3O3.C15H12ClF2NO2/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;1-21-15(20)9-2-3-10(14(18)6-9)8-19-11-4-5-13(17)12(16)7-11/h3-6,11-12H,7-10,13H2,1-2H3;2-7,19H,8H2,1H3
InChIKeyLRHVENRPCWYMLQ-UHFFFAOYSA-N
MW749.59 g/mol
LogP7.80
Rot. Bonds8

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

methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate (PubChem CID 159433799) has the molecular formula C36H34Cl2F4N4O5 and a molecular weight of 749.59 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
PubChem CID159433799
Molecular FormulaC36H34Cl2F4N4O5
Molecular Weight749.59 g/mol
Exact Mass748.18
IUPAC Namemethyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 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.COC(=O)c1ccc(CNc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H22ClF2N3O3.C15H12ClF2NO2/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;1-21-15(20)9-2-3-10(14(18)6-9)8-19-11-4-5-13(17)12(16)7-11/h3-6,11-12H,7-10,13H2,1-2H3;2-7,19H,8H2,1H3
InChIKeyLRHVENRPCWYMLQ-UHFFFAOYSA-N
XLogP7.80
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.59
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
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-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
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
CID 159494667
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The IUPAC name of 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) is methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;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-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;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.COC(=O)c1ccc(CNc2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
The InChIKey is LRHVENRPCWYMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3.C15H12ClF2NO2/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;1-21-15(20)9-2-3-10(14(18)6-9)8-19-11-4-5-13(17)12(16)7-11/h3-6,11-12H,7-10,13H2,1-2H3;2-7,19H,8H2,1H3.
What are the key properties of methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate?
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate has a molecular weight of 749.59 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 159433799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).