tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate

C18H26BrF2N3O2 — CID 155631533

IUPACtert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN1CCC(F)(F)CC1)c1ccc(Br)nc1
InChIInChI=1S/C18H26BrF2N3O2/c1-17(2,3)26-16(25)24(14-5-6-15(19)22-13-14)10-4-9-23-11-7-18(20,21)8-12-23/h5-6,13H,4,7-12H2,1-3H3
InChIKeyGWXDARYYTLNCMG-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate

tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate (PubChem CID 155631533) has the molecular formula C18H26BrF2N3O2 and a molecular weight of 434.33 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate
PubChem CID155631533
Molecular FormulaC18H26BrF2N3O2
Molecular Weight434.33 g/mol
Exact Mass433.12
IUPAC Nametert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN1CCC(F)(F)CC1)c1ccc(Br)nc1
InChIInChI=1S/C18H26BrF2N3O2/c1-17(2,3)26-16(25)24(14-5-6-15(19)22-13-14)10-4-9-23-11-7-18(20,21)8-12-23/h5-6,13H,4,7-12H2,1-3H3
InChIKeyGWXDARYYTLNCMG-UHFFFAOYSA-N
XLogP4.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate (CID 155631533) is tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate is CC(C)(C)OC(=O)N(CCCN1CCC(F)(F)CC1)c1ccc(Br)nc1.
What is the InChIKey of tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate?
The InChIKey is GWXDARYYTLNCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrF2N3O2/c1-17(2,3)26-16(25)24(14-5-6-15(19)22-13-14)10-4-9-23-11-7-18(20,21)8-12-23/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate?
tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate has a molecular weight of 434.33 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-3-pyridinyl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate is sourced from PubChem (CID 155631533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).