trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid

C23H19F3N2O4 — CID 151600197

IUPACtrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cnnc(COc3ccc(C(F)(F)F)cc3)c2)cc1[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C23H19F3N2O4/c1-31-21-7-2-13(9-19(21)18-10-20(18)22(29)30)14-8-16(28-27-11-14)12-32-17-5-3-15(4-6-17)23(24,25)26/h2-9,11,18,20H,10,12H2,1H3,(H,29,30)/t18-,20+/m0/s1
InChIKeyQKIDLUYXAKGODL-AZUAARDMSA-N
MW444.41 g/mol
LogP4.94
Rot. Bonds7

About trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 151600197) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID151600197
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Nametrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cnnc(COc3ccc(C(F)(F)F)cc3)c2)cc1[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C23H19F3N2O4/c1-31-21-7-2-13(9-19(21)18-10-20(18)22(29)30)14-8-16(28-27-11-14)12-32-17-5-3-15(4-6-17)23(24,25)26/h2-9,11,18,20H,10,12H2,1H3,(H,29,30)/t18-,20+/m0/s1
InChIKeyQKIDLUYXAKGODL-AZUAARDMSA-N
XLogP4.94
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 151600197) is trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2cnnc(COc3ccc(C(F)(F)F)cc3)c2)cc1[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QKIDLUYXAKGODL-AZUAARDMSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-31-21-7-2-13(9-19(21)18-10-20(18)22(29)30)14-8-16(28-27-11-14)12-32-17-5-3-15(4-6-17)23(24,25)26/h2-9,11,18,20H,10,12H2,1H3,(H,29,30)/t18-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 444.41 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 151600197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).