N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide

C24H22BrF3N2O — CID 58920455

IUPACN-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Br)cn1
InChIInChI=1S/C24H22BrF3N2O/c1-16(2)22(31)30-23(14-17-7-4-3-5-8-17,21-12-11-20(25)15-29-21)18-9-6-10-19(13-18)24(26,27)28/h3-13,15-16H,14H2,1-2H3,(H,30,31)
InChIKeyFANLWTKAMATVQE-UHFFFAOYSA-N
MW491.35 g/mol
LogP6.12
Rot. Bonds6

About N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide

N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide (PubChem CID 58920455) has the molecular formula C24H22BrF3N2O and a molecular weight of 491.35 g/mol. Its IUPAC name is N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide
PubChem CID58920455
Molecular FormulaC24H22BrF3N2O
Molecular Weight491.35 g/mol
Exact Mass490.09
IUPAC NameN-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Br)cn1
InChIInChI=1S/C24H22BrF3N2O/c1-16(2)22(31)30-23(14-17-7-4-3-5-8-17,21-12-11-20(25)15-29-21)18-9-6-10-19(13-18)24(26,27)28/h3-13,15-16H,14H2,1-2H3,(H,30,31)
InChIKeyFANLWTKAMATVQE-UHFFFAOYSA-N
XLogP6.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.35
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide (CID 58920455) is N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide is CC(C)C(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Br)cn1.
What is the InChIKey of N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide?
The InChIKey is FANLWTKAMATVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N2O/c1-16(2)22(31)30-23(14-17-7-4-3-5-8-17,21-12-11-20(25)15-29-21)18-9-6-10-19(13-18)24(26,27)28/h3-13,15-16H,14H2,1-2H3,(H,30,31).
What are the key properties of N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide?
N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide has a molecular weight of 491.35 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 58920455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).