methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate

C19H19F2N3O3 — CID 113114335

IUPACmethyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19F2N3O3/c1-27-18(25)14-4-2-3-5-16(14)22-19(26)24-10-8-23(9-11-24)17-7-6-13(20)12-15(17)21/h2-7,12H,8-11H2,1H3,(H,22,26)
InChIKeyXUZPWJXVBWUTKV-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.11
Rot. Bonds3

About methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 113114335) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID113114335
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namemethyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19F2N3O3/c1-27-18(25)14-4-2-3-5-16(14)22-19(26)24-10-8-23(9-11-24)17-7-6-13(20)12-15(17)21/h2-7,12H,8-11H2,1H3,(H,22,26)
InChIKeyXUZPWJXVBWUTKV-UHFFFAOYSA-N
XLogP3.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47021025
N-(2,4-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 27869266
4-(2,4-difluorophenyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111591
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137
methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
CID 24731896
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113112616
methyl 2-[4-[(2-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113699
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236
4-(4-acetyl-2-fluorophenyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 51250482
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate (CID 113114335) is methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is XUZPWJXVBWUTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-27-18(25)14-4-2-3-5-16(14)22-19(26)24-10-8-23(9-11-24)17-7-6-13(20)12-15(17)21/h2-7,12H,8-11H2,1H3,(H,22,26).
What are the key properties of methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 375.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113114335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).