1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid

C32H25F3N2O3 — CID 67021387

IUPAC1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(COc3cccc(-c4c5cccc(C(F)(F)F)c5nn4Cc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C32H25F3N2O3/c33-32(34,35)27-11-5-10-26-28(27)36-37(19-21-6-2-1-3-7-21)29(26)23-8-4-9-25(18-23)40-20-22-12-14-24(15-13-22)31(16-17-31)30(38)39/h1-15,18H,16-17,19-20H2,(H,38,39)
InChIKeyRQWZMRXWXOZYQQ-UHFFFAOYSA-N
MW542.56 g/mol
LogP7.47
Rot. Bonds8

About 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67021387) has the molecular formula C32H25F3N2O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID67021387
Molecular FormulaC32H25F3N2O3
Molecular Weight542.56 g/mol
Exact Mass542.18
IUPAC Name1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(COc3cccc(-c4c5cccc(C(F)(F)F)c5nn4Cc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C32H25F3N2O3/c33-32(34,35)27-11-5-10-26-28(27)36-37(19-21-6-2-1-3-7-21)29(26)23-8-4-9-25(18-23)40-20-22-12-14-24(15-13-22)31(16-17-31)30(38)39/h1-15,18H,16-17,19-20H2,(H,38,39)
InChIKeyRQWZMRXWXOZYQQ-UHFFFAOYSA-N
XLogP7.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid (CID 67021387) is 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(COc3cccc(-c4c5cccc(C(F)(F)F)c5nn4Cc4ccccc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RQWZMRXWXOZYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O3/c33-32(34,35)27-11-5-10-26-28(27)36-37(19-21-6-2-1-3-7-21)29(26)23-8-4-9-25(18-23)40-20-22-12-14-24(15-13-22)31(16-17-31)30(38)39/h1-15,18H,16-17,19-20H2,(H,38,39).
What are the key properties of 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 542.56 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67021387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).