3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide

C20H22BrF3N2O2 — CID 162732177

IUPAC3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide
SMILESCc1cc(OC(C)(C)C(C)(C)C(=O)Nc2ccnc(C(F)(F)F)c2)ccc1Br
InChIInChI=1S/C20H22BrF3N2O2/c1-12-10-14(6-7-15(12)21)28-19(4,5)18(2,3)17(27)26-13-8-9-25-16(11-13)20(22,23)24/h6-11H,1-5H3,(H,25,26,27)
InChIKeyPKAWVYWOZHBOPR-UHFFFAOYSA-N
MW459.31 g/mol
LogP5.99
Rot. Bonds5

About 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide

3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide (PubChem CID 162732177) has the molecular formula C20H22BrF3N2O2 and a molecular weight of 459.31 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide
PubChem CID162732177
Molecular FormulaC20H22BrF3N2O2
Molecular Weight459.31 g/mol
Exact Mass458.08
IUPAC Name3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide
SMILESCc1cc(OC(C)(C)C(C)(C)C(=O)Nc2ccnc(C(F)(F)F)c2)ccc1Br
InChIInChI=1S/C20H22BrF3N2O2/c1-12-10-14(6-7-15(12)21)28-19(4,5)18(2,3)17(27)26-13-8-9-25-16(11-13)20(22,23)24/h6-11H,1-5H3,(H,25,26,27)
InChIKeyPKAWVYWOZHBOPR-UHFFFAOYSA-N
XLogP5.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 169075439
2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetohydrazide
CID 83135008
2-(4-methylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 166976301
2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate
CID 162450902
N-[3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 17204545
N-(4-bromo-3-methylphenyl)-2-(4-methoxyphenyl)-2-methylpropanamide
CID 113197625
N-(4-bromo-3-methylphenyl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7467598
N-(2-tert-butyl-4-pyridinyl)-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110446407
N-(7-chlorohept-1-en-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 144811176
2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]pentanamide;ethane;4-methylphenol
CID 162732154
(2S)-N-(4-bromo-3-methylphenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 58619254
2-(4-bromo-3-methylphenoxy)-4-(trifluoromethyl)pyridine
CID 83133978

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide (CID 162732177) is 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide is Cc1cc(OC(C)(C)C(C)(C)C(=O)Nc2ccnc(C(F)(F)F)c2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide?
The InChIKey is PKAWVYWOZHBOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N2O2/c1-12-10-14(6-7-15(12)21)28-19(4,5)18(2,3)17(27)26-13-8-9-25-16(11-13)20(22,23)24/h6-11H,1-5H3,(H,25,26,27).
What are the key properties of 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide?
3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide has a molecular weight of 459.31 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide is sourced from PubChem (CID 162732177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).