2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide

C28H28Br2F6N4O5 — CID 159536138

IUPAC2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide
SMILESCCC(Oc1cc(Br)nc(C(F)(F)F)c1)C(=O)NC(C)(C)c1ccccn1.CCC(Oc1cc(Br)nc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C18H19BrF3N3O2.C10H9BrF3NO3/c1-4-12(16(26)25-17(2,3)13-7-5-6-8-23-13)27-11-9-14(18(20,21)22)24-15(19)10-11;1-2-6(9(16)17)18-5-3-7(10(12,13)14)15-8(11)4-5/h5-10,12H,4H2,1-3H3,(H,25,26);3-4,6H,2H2,1H3,(H,16,17)
InChIKeyMDPOVCCUNUIPPS-UHFFFAOYSA-N
MW774.35 g/mol
LogP7.57
Rot. Bonds10

About 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide

2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide (PubChem CID 159536138) has the molecular formula C28H28Br2F6N4O5 and a molecular weight of 774.35 g/mol. Its IUPAC name is 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide.

Molecular Properties

Compound Name2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide
PubChem CID159536138
Molecular FormulaC28H28Br2F6N4O5
Molecular Weight774.35 g/mol
Exact Mass772.03
IUPAC Name2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide
SMILESCCC(Oc1cc(Br)nc(C(F)(F)F)c1)C(=O)NC(C)(C)c1ccccn1.CCC(Oc1cc(Br)nc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C18H19BrF3N3O2.C10H9BrF3NO3/c1-4-12(16(26)25-17(2,3)13-7-5-6-8-23-13)27-11-9-14(18(20,21)22)24-15(19)10-11;1-2-6(9(16)17)18-5-3-7(10(12,13)14)15-8(11)4-5/h5-10,12H,4H2,1-3H3,(H,25,26);3-4,6H,2H2,1H3,(H,16,17)
InChIKeyMDPOVCCUNUIPPS-UHFFFAOYSA-N
XLogP7.57
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.35
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide
CID 164525066
(2R)-2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide
CID 164525075
(2R)-2-phenoxy-N-pyrimidin-2-ylbutanamide
CID 873676
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
CID 18643865
2-(2-bromophenoxy)butanoic acid
CID 18786119
4-methyl-4-(2-phenoxybutanoylamino)pentanoic acid
CID 62042624
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-tert-butylbutanamide
CID 68714295
2-(2-methyl-2-pyridin-2-ylbutyl)propanedioic acid
CID 142789302
2-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 114992469
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
N-(5-hydroxy-2-methylpent-3-yn-2-yl)-2-quinolin-6-yloxybutanamide
CID 11631239

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide?
The IUPAC name of 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide (CID 159536138) is 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide.
What is the SMILES notation for 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide?
The canonical SMILES for 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide is CCC(Oc1cc(Br)nc(C(F)(F)F)c1)C(=O)NC(C)(C)c1ccccn1.CCC(Oc1cc(Br)nc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide?
The InChIKey is MDPOVCCUNUIPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N3O2.C10H9BrF3NO3/c1-4-12(16(26)25-17(2,3)13-7-5-6-8-23-13)27-11-9-14(18(20,21)22)24-15(19)10-11;1-2-6(9(16)17)18-5-3-7(10(12,13)14)15-8(11)4-5/h5-10,12H,4H2,1-3H3,(H,25,26);3-4,6H,2H2,1H3,(H,16,17).
What are the key properties of 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide?
2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide has a molecular weight of 774.35 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]butanoic acid;2-[[2-bromo-6-(trifluoromethyl)-4-pyridinyl]oxy]-N-(2-pyridin-2-ylpropan-2-yl)butanamide is sourced from PubChem (CID 159536138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).