tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate

C18H23BrFN3O4 — CID 151994953

IUPACtert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)Nc2ccc(Br)cc2C(N)=O)CC1
InChIInChI=1S/C18H23BrFN3O4/c1-17(2,3)27-16(26)23-8-6-18(20,7-9-23)15(25)22-13-5-4-11(19)10-12(13)14(21)24/h4-5,10H,6-9H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyUFLWCVTUJBXWPX-UHFFFAOYSA-N
MW444.30 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 151994953) has the molecular formula C18H23BrFN3O4 and a molecular weight of 444.30 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate
PubChem CID151994953
Molecular FormulaC18H23BrFN3O4
Molecular Weight444.30 g/mol
Exact Mass443.09
IUPAC Nametert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)Nc2ccc(Br)cc2C(N)=O)CC1
InChIInChI=1S/C18H23BrFN3O4/c1-17(2,3)27-16(26)23-8-6-18(20,7-9-23)15(25)22-13-5-4-11(19)10-12(13)14(21)24/h4-5,10H,6-9H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyUFLWCVTUJBXWPX-UHFFFAOYSA-N
XLogP3.23
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate (CID 151994953) is tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(=O)Nc2ccc(Br)cc2C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is UFLWCVTUJBXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFN3O4/c1-17(2,3)27-16(26)23-8-6-18(20,7-9-23)15(25)22-13-5-4-11(19)10-12(13)14(21)24/h4-5,10H,6-9H2,1-3H3,(H2,21,24)(H,22,25).
What are the key properties of tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 444.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 151994953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).