[[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid

C16H11BrF3N5O3 — CID 89443746

IUPAC[[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid
SMILESNc1cc(C(F)(F)F)c(Br)nc1-c1nnc(C(NC(=O)O)c2ccccc2)o1
InChIInChI=1S/C16H11BrF3N5O3/c17-12-8(16(18,19)20)6-9(21)11(22-12)14-25-24-13(28-14)10(23-15(26)27)7-4-2-1-3-5-7/h1-6,10,23H,21H2,(H,26,27)
InChIKeyYSNBLLZNKYRJKF-UHFFFAOYSA-N
MW458.19 g/mol
LogP3.85
Rot. Bonds4

About [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid

[[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid (PubChem CID 89443746) has the molecular formula C16H11BrF3N5O3 and a molecular weight of 458.19 g/mol. Its IUPAC name is [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name[[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid
PubChem CID89443746
Molecular FormulaC16H11BrF3N5O3
Molecular Weight458.19 g/mol
Exact Mass457.00
IUPAC Name[[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid
SMILESNc1cc(C(F)(F)F)c(Br)nc1-c1nnc(C(NC(=O)O)c2ccccc2)o1
InChIInChI=1S/C16H11BrF3N5O3/c17-12-8(16(18,19)20)6-9(21)11(22-12)14-25-24-13(28-14)10(23-15(26)27)7-4-2-1-3-5-7/h1-6,10,23H,21H2,(H,26,27)
InChIKeyYSNBLLZNKYRJKF-UHFFFAOYSA-N
XLogP3.85
TPSA127.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.19
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid?
The IUPAC name of [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid (CID 89443746) is [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid.
What is the SMILES notation for [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid?
The canonical SMILES for [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid is Nc1cc(C(F)(F)F)c(Br)nc1-c1nnc(C(NC(=O)O)c2ccccc2)o1.
What is the InChIKey of [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid?
The InChIKey is YSNBLLZNKYRJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N5O3/c17-12-8(16(18,19)20)6-9(21)11(22-12)14-25-24-13(28-14)10(23-15(26)27)7-4-2-1-3-5-7/h1-6,10,23H,21H2,(H,26,27).
What are the key properties of [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid?
[[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid has a molecular weight of 458.19 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 89443746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).