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

C18H18Br2F2N2O2 — CID 90375699

IUPACtert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncc(Br)cc1Br
InChIInChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24-9-14(10-4-12(21)7-13(22)5-10)16-15(20)6-11(19)8-23-16/h4-8,14H,9H2,1-3H3,(H,24,25)
InChIKeyGBXXRSPEXOJBBR-UHFFFAOYSA-N
MW492.16 g/mol
LogP5.54
Rot. Bonds4

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

tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90375699) has the molecular formula C18H18Br2F2N2O2 and a molecular weight of 492.16 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID90375699
Molecular FormulaC18H18Br2F2N2O2
Molecular Weight492.16 g/mol
Exact Mass489.97
IUPAC Nametert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncc(Br)cc1Br
InChIInChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24-9-14(10-4-12(21)7-13(22)5-10)16-15(20)6-11(19)8-23-16/h4-8,14H,9H2,1-3H3,(H,24,25)
InChIKeyGBXXRSPEXOJBBR-UHFFFAOYSA-N
XLogP5.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
tert-butyl N-[2-[1-(3,5-difluorophenyl)ethylamino]propyl]carbamate
CID 107248584
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833174
tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
CID 123182346
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
tert-butyl N-[(2R)-2-phenyl-2-pyridazin-4-ylethyl]carbamate
CID 129409429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 90375699) is tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncc(Br)cc1Br.
What is the InChIKey of tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is GBXXRSPEXOJBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24-9-14(10-4-12(21)7-13(22)5-10)16-15(20)6-11(19)8-23-16/h4-8,14H,9H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 492.16 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90375699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).