tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate

C24H28BrFN2O3 — CID 55990750

IUPACtert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C24H28BrFN2O3/c1-24(2,3)31-23(30)28-13-11-17(12-14-28)22(29)27-21(16-7-5-4-6-8-16)19-10-9-18(25)15-20(19)26/h4-10,15,17,21H,11-14H2,1-3H3,(H,27,29)
InChIKeyXVMWVOPMCUXHQB-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 55990750) has the molecular formula C24H28BrFN2O3 and a molecular weight of 491.40 g/mol. Its IUPAC name is tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID55990750
Molecular FormulaC24H28BrFN2O3
Molecular Weight491.40 g/mol
Exact Mass490.13
IUPAC Nametert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C24H28BrFN2O3/c1-24(2,3)31-23(30)28-13-11-17(12-14-28)22(29)27-21(16-7-5-4-6-8-16)19-10-9-18(25)15-20(19)26/h4-10,15,17,21H,11-14H2,1-3H3,(H,27,29)
InChIKeyXVMWVOPMCUXHQB-UHFFFAOYSA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate (CID 55990750) is tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccc(Br)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is XVMWVOPMCUXHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrFN2O3/c1-24(2,3)31-23(30)28-13-11-17(12-14-28)22(29)27-21(16-7-5-4-6-8-16)19-10-9-18(25)15-20(19)26/h4-10,15,17,21H,11-14H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 491.40 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 55990750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).