tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate

C18H18Br2F2N2O2 — CID 90375697

IUPACtert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1ncc(Br)cc1Br
InChIInChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24(16-15(20)8-12(19)10-23-16)5-4-11-6-13(21)9-14(22)7-11/h6-10H,4-5H2,1-3H3
InChIKeyXIOHJIPSTHOEOV-UHFFFAOYSA-N
MW492.16 g/mol
LogP5.87
Rot. Bonds4

About tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90375697) has the molecular formula C18H18Br2F2N2O2 and a molecular weight of 492.16 g/mol. Its IUPAC name is tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID90375697
Molecular FormulaC18H18Br2F2N2O2
Molecular Weight492.16 g/mol
Exact Mass489.97
IUPAC Nametert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1ncc(Br)cc1Br
InChIInChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24(16-15(20)8-12(19)10-23-16)5-4-11-6-13(21)9-14(22)7-11/h6-10H,4-5H2,1-3H3
InChIKeyXIOHJIPSTHOEOV-UHFFFAOYSA-N
XLogP5.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate (CID 90375697) is tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1ncc(Br)cc1Br.
What is the InChIKey of tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is XIOHJIPSTHOEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24(16-15(20)8-12(19)10-23-16)5-4-11-6-13(21)9-14(22)7-11/h6-10H,4-5H2,1-3H3.
What are the key properties of tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 492.16 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90375697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).