2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid

C19H12F5N3O4 — CID 24984234

IUPAC2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid
SMILESO=C(O)CC1c2ccc(Oc3ccc(C(F)(F)F)cc3OC(F)F)cc2-n2cnnc21
InChIInChI=1S/C19H12F5N3O4/c20-18(21)31-15-5-9(19(22,23)24)1-4-14(15)30-10-2-3-11-12(7-16(28)29)17-26-25-8-27(17)13(11)6-10/h1-6,8,12,18H,7H2,(H,28,29)
InChIKeyPHQSDNMHQCXDEI-UHFFFAOYSA-N
MW441.31 g/mol
LogP4.60
Rot. Bonds6

About 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid

2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid (PubChem CID 24984234) has the molecular formula C19H12F5N3O4 and a molecular weight of 441.31 g/mol. Its IUPAC name is 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid
PubChem CID24984234
Molecular FormulaC19H12F5N3O4
Molecular Weight441.31 g/mol
Exact Mass441.07
IUPAC Name2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid
SMILESO=C(O)CC1c2ccc(Oc3ccc(C(F)(F)F)cc3OC(F)F)cc2-n2cnnc21
InChIInChI=1S/C19H12F5N3O4/c20-18(21)31-15-5-9(19(22,23)24)1-4-14(15)30-10-2-3-11-12(7-16(28)29)17-26-25-8-27(17)13(11)6-10/h1-6,8,12,18H,7H2,(H,28,29)
InChIKeyPHQSDNMHQCXDEI-UHFFFAOYSA-N
XLogP4.60
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid
CID 24855188
2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983767
trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
CID 71157688
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892
5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole
CID 69203606
4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854805
2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 24779777
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 51117641
2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985210
2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid
CID 24984075
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid?
The IUPAC name of 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid (CID 24984234) is 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid?
The canonical SMILES for 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid is O=C(O)CC1c2ccc(Oc3ccc(C(F)(F)F)cc3OC(F)F)cc2-n2cnnc21.
What is the InChIKey of 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid?
The InChIKey is PHQSDNMHQCXDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O4/c20-18(21)31-15-5-9(19(22,23)24)1-4-14(15)30-10-2-3-11-12(7-16(28)29)17-26-25-8-27(17)13(11)6-10/h1-6,8,12,18H,7H2,(H,28,29).
What are the key properties of 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid?
2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid has a molecular weight of 441.31 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid is sourced from PubChem (CID 24984234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).