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

C19H19ClFN3O3 — CID 134584573

IUPAC4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C19H19ClFN3O3/c20-15-2-1-3-16(11-15)24(19(27)23-8-6-22-7-9-23)12-14-5-4-13(18(25)26)10-17(14)21/h1-5,10-11,22H,6-9,12H2,(H,25,26)
InChIKeyUTWBRDJOAATXCS-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.21
Rot. Bonds4

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

4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid (PubChem CID 134584573) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
PubChem CID134584573
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Name4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C19H19ClFN3O3/c20-15-2-1-3-16(11-15)24(19(27)23-8-6-22-7-9-23)12-14-5-4-13(18(25)26)10-17(14)21/h1-5,10-11,22H,6-9,12H2,(H,25,26)
InChIKeyUTWBRDJOAATXCS-UHFFFAOYSA-N
XLogP3.21
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
CID 134584439
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
N-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895144
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide
CID 147760128
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid
CID 154028243
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid (CID 134584573) is 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid is O=C(O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid?
The InChIKey is UTWBRDJOAATXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c20-15-2-1-3-16(11-15)24(19(27)23-8-6-22-7-9-23)12-14-5-4-13(18(25)26)10-17(14)21/h1-5,10-11,22H,6-9,12H2,(H,25,26).
What are the key properties of 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid?
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid has a molecular weight of 391.83 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 134584573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).