N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide

C16H12BrF6N3O — CID 564074

IUPACN-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H12BrF6N3O/c17-11-6-7-12(24-9-11)25-14(15(18,19)20,16(21,22)23)26-13(27)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,24,25)(H,26,27)
InChIKeyJMKHUEOLLPPMAZ-UHFFFAOYSA-N
MW456.18 g/mol
LogP4.44
Rot. Bonds5

About N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide

N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide (PubChem CID 564074) has the molecular formula C16H12BrF6N3O and a molecular weight of 456.18 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide
PubChem CID564074
Molecular FormulaC16H12BrF6N3O
Molecular Weight456.18 g/mol
Exact Mass455.01
IUPAC NameN-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H12BrF6N3O/c17-11-6-7-12(24-9-11)25-14(15(18,19)20,16(21,22)23)26-13(27)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,24,25)(H,26,27)
InChIKeyJMKHUEOLLPPMAZ-UHFFFAOYSA-N
XLogP4.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.18
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide (CID 564074) is N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide?
The InChIKey is JMKHUEOLLPPMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF6N3O/c17-11-6-7-12(24-9-11)25-14(15(18,19)20,16(21,22)23)26-13(27)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,24,25)(H,26,27).
What are the key properties of N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide?
N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide has a molecular weight of 456.18 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 564074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).