2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid

C20H17F4N3O3 — CID 161373359

IUPAC2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F)C(=O)O
InChIInChI=1S/C20H17F4N3O3/c1-2-12(19(28)29)9-13-3-4-14(10-17(13)21)18-25-11-27(26-18)15-5-7-16(8-6-15)30-20(22,23)24/h3-8,10-12H,2,9H2,1H3,(H,28,29)
InChIKeyVQTGVXRTCVVGFP-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.63
Rot. Bonds7

About 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid

2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid (PubChem CID 161373359) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid
PubChem CID161373359
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F)C(=O)O
InChIInChI=1S/C20H17F4N3O3/c1-2-12(19(28)29)9-13-3-4-14(10-17(13)21)18-25-11-27(26-18)15-5-7-16(8-6-15)30-20(22,23)24/h3-8,10-12H,2,9H2,1H3,(H,28,29)
InChIKeyVQTGVXRTCVVGFP-UHFFFAOYSA-N
XLogP4.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

(E)-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 90412510
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159701220
1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one
CID 158427589
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one
CID 158789934
1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
CID 149399658
(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159392465

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid (CID 161373359) is 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid?
The InChIKey is VQTGVXRTCVVGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-2-12(19(28)29)9-13-3-4-14(10-17(13)21)18-25-11-27(26-18)15-5-7-16(8-6-15)30-20(22,23)24/h3-8,10-12H,2,9H2,1H3,(H,28,29).
What are the key properties of 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid?
2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid has a molecular weight of 423.37 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 161373359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).