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

C20H22FN3O3 — CID 113112811

IUPACethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FN3O3/c1-2-27-19(25)15-3-9-18(10-4-15)23-11-13-24(14-12-23)20(26)22-17-7-5-16(21)6-8-17/h3-10H,2,11-14H2,1H3,(H,22,26)
InChIKeySVHAEHXNTVYRDU-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.36
Rot. Bonds4

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

ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113112811) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113112811
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nameethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FN3O3/c1-2-27-19(25)15-3-9-18(10-4-15)23-11-13-24(14-12-23)20(26)22-17-7-5-16(21)6-8-17/h3-10H,2,11-14H2,1H3,(H,22,26)
InChIKeySVHAEHXNTVYRDU-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-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112754
4-(4-fluorophenyl)-N-[4-(2-methoxyethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 56763318
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3363290
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47040005
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113112811) is ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is SVHAEHXNTVYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-2-27-19(25)15-3-9-18(10-4-15)23-11-13-24(14-12-23)20(26)22-17-7-5-16(21)6-8-17/h3-10H,2,11-14H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[(4-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-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113112811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).