[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate

C17H18BrF3N4O2 — CID 118387221

IUPAC[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate
SMILESCN(C)C(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)c1ccccc1
InChIInChI=1S/C17H18BrF3N4O2/c1-25(2)13(10-6-4-3-5-7-10)9-23-16(26)27-15-12(22)8-11(14(18)24-15)17(19,20)21/h3-8,13H,9,22H2,1-2H3,(H,23,26)
InChIKeyQSLISBKQVMKURV-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.84
Rot. Bonds5

About [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate

[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate (PubChem CID 118387221) has the molecular formula C17H18BrF3N4O2 and a molecular weight of 447.26 g/mol. Its IUPAC name is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate.

Molecular Properties

Compound Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate
PubChem CID118387221
Molecular FormulaC17H18BrF3N4O2
Molecular Weight447.26 g/mol
Exact Mass446.06
IUPAC Name[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate
SMILESCN(C)C(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)c1ccccc1
InChIInChI=1S/C17H18BrF3N4O2/c1-25(2)13(10-6-4-3-5-7-10)9-23-16(26)27-15-12(22)8-11(14(18)24-15)17(19,20)21/h3-8,13H,9,22H2,1-2H3,(H,23,26)
InChIKeyQSLISBKQVMKURV-UHFFFAOYSA-N
XLogP3.84
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate?
The IUPAC name of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate (CID 118387221) is [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate.
What is the SMILES notation for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate?
The canonical SMILES for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate is CN(C)C(CNC(=O)Oc1nc(Br)c(C(F)(F)F)cc1N)c1ccccc1.
What is the InChIKey of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate?
The InChIKey is QSLISBKQVMKURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O2/c1-25(2)13(10-6-4-3-5-7-10)9-23-16(26)27-15-12(22)8-11(14(18)24-15)17(19,20)21/h3-8,13H,9,22H2,1-2H3,(H,23,26).
What are the key properties of [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate?
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate has a molecular weight of 447.26 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-[2-(dimethylamino)-2-phenylethyl]carbamate is sourced from PubChem (CID 118387221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).