ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate

C20H22FN3O3 — CID 113112754

IUPACethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C20H22FN3O3/c1-2-27-19(25)15-7-9-16(10-8-15)23-11-13-24(14-12-23)20(26)22-18-6-4-3-5-17(18)21/h3-10H,2,11-14H2,1H3,(H,22,26)
InChIKeyLJHWUWWSWKUSJR-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate

ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113112754) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113112754
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nameethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C20H22FN3O3/c1-2-27-19(25)15-7-9-16(10-8-15)23-11-13-24(14-12-23)20(26)22-18-6-4-3-5-17(18)21/h3-10H,2,11-14H2,1H3,(H,22,26)
InChIKeyLJHWUWWSWKUSJR-UHFFFAOYSA-N
XLogP3.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112737
4-(3,4-difluorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112770
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
4-(2,6-dimethylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113111831
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113079816
butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3854777
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113112754) is ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is LJHWUWWSWKUSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-2-27-19(25)15-7-9-16(10-8-15)23-11-13-24(14-12-23)20(26)22-18-6-4-3-5-17(18)21/h3-10H,2,11-14H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate has a molecular weight of 371.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113112754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).