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

C20H20ClF2N3O3 — CID 152880946

IUPAC4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H20ClF2N3O3/c1-24-6-8-25(9-7-24)20(29)26(15-4-5-17(22)16(21)11-15)12-14-3-2-13(19(27)28)10-18(14)23/h2-5,10-11H,6-9,12H2,1H3,(H,27,28)
InChIKeyUBJIZLMPDBZZCK-UHFFFAOYSA-N
MW423.85 g/mol
LogP3.69
Rot. Bonds4

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

4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid (PubChem CID 152880946) has the molecular formula C20H20ClF2N3O3 and a molecular weight of 423.85 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
PubChem CID152880946
Molecular FormulaC20H20ClF2N3O3
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H20ClF2N3O3/c1-24-6-8-25(9-7-24)20(29)26(15-4-5-17(22)16(21)11-15)12-14-3-2-13(19(27)28)10-18(14)23/h2-5,10-11H,6-9,12H2,1H3,(H,27,28)
InChIKeyUBJIZLMPDBZZCK-UHFFFAOYSA-N
XLogP3.69
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
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-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
CID 134584573
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880
N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894183
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
CID 151303799
CID 153240807
CID 153240807
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
CID 149266683

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid (CID 152880946) is 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid is CN1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid?
The InChIKey is UBJIZLMPDBZZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3/c1-24-6-8-25(9-7-24)20(29)26(15-4-5-17(22)16(21)11-15)12-14-3-2-13(19(27)28)10-18(14)23/h2-5,10-11H,6-9,12H2,1H3,(H,27,28).
What are the key properties of 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid?
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid has a molecular weight of 423.85 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 152880946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).