N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C25H24BrF4N3O2 — CID 22270466

IUPACN-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(F)cc1)c1cncc(Br)c1
InChIInChI=1S/C25H24BrF4N3O2/c1-15(21(17-11-19(26)14-31-12-17)10-16-4-7-20(27)8-5-16)33-23(34)24(2,3)35-22-9-6-18(13-32-22)25(28,29)30/h4-9,11-15,21H,10H2,1-3H3,(H,33,34)
InChIKeyMYPSHCMDAIBJQV-UHFFFAOYSA-N
MW554.38 g/mol
LogP6.09
Rot. Bonds8

About N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 22270466) has the molecular formula C25H24BrF4N3O2 and a molecular weight of 554.38 g/mol. Its IUPAC name is N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID22270466
Molecular FormulaC25H24BrF4N3O2
Molecular Weight554.38 g/mol
Exact Mass553.10
IUPAC NameN-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(F)cc1)c1cncc(Br)c1
InChIInChI=1S/C25H24BrF4N3O2/c1-15(21(17-11-19(26)14-31-12-17)10-16-4-7-20(27)8-5-16)33-23(34)24(2,3)35-22-9-6-18(13-32-22)25(28,29)30/h4-9,11-15,21H,10H2,1-3H3,(H,33,34)
InChIKeyMYPSHCMDAIBJQV-UHFFFAOYSA-N
XLogP6.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.38
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 22270466) is N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(F)cc1)c1cncc(Br)c1.
What is the InChIKey of N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is MYPSHCMDAIBJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF4N3O2/c1-15(21(17-11-19(26)14-31-12-17)10-16-4-7-20(27)8-5-16)33-23(34)24(2,3)35-22-9-6-18(13-32-22)25(28,29)30/h4-9,11-15,21H,10H2,1-3H3,(H,33,34).
What are the key properties of N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 554.38 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-3-pyridinyl)-4-(4-fluorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 22270466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).