2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C18H16BrFN4O2 — CID 27864454

IUPAC2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)COc1ccc(Br)cc1F)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H16BrFN4O2/c1-12(13-2-5-15(6-3-13)24-11-21-10-22-24)23-18(25)9-26-17-7-4-14(19)8-16(17)20/h2-8,10-12H,9H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyNVFQOSMISMCYIW-GFCCVEGCSA-N
MW419.25 g/mol
LogP3.43
Rot. Bonds6

About 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 27864454) has the molecular formula C18H16BrFN4O2 and a molecular weight of 419.25 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID27864454
Molecular FormulaC18H16BrFN4O2
Molecular Weight419.25 g/mol
Exact Mass418.04
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)COc1ccc(Br)cc1F)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H16BrFN4O2/c1-12(13-2-5-15(6-3-13)24-11-21-10-22-24)23-18(25)9-26-17-7-4-14(19)8-16(17)20/h2-8,10-12H,9H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyNVFQOSMISMCYIW-GFCCVEGCSA-N
XLogP3.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide with MolForge

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7993181
2-(2-methoxyphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582996
2-(4-propan-2-ylphenoxy)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25471828
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 47046813
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51197686
2-(2-benzylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41103412
2-(4-phenoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134011978
2-(2,4-dibromophenoxy)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 25352434
(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 32710267
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 171386399
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 27864454) is 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is C[C@@H](NC(=O)COc1ccc(Br)cc1F)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is NVFQOSMISMCYIW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16BrFN4O2/c1-12(13-2-5-15(6-3-13)24-11-21-10-22-24)23-18(25)9-26-17-7-4-14(19)8-16(17)20/h2-8,10-12H,9H2,1H3,(H,23,25)/t12-/m1/s1.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 419.25 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 27864454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).