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

C23H19F3N2O5 — CID 150042320

IUPACtrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cnnc(OCc3ccc(OC(F)(F)F)cc3)c2)cc1[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C23H19F3N2O5/c1-31-20-7-4-14(8-18(20)17-10-19(17)22(29)30)15-9-21(28-27-11-15)32-12-13-2-5-16(6-3-13)33-23(24,25)26/h2-9,11,17,19H,10,12H2,1H3,(H,29,30)/t17-,19+/m0/s1
InChIKeyDJNWLXFUFRXDQH-PKOBYXMFSA-N
MW460.41 g/mol
LogP4.82
Rot. Bonds8

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

trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 150042320) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID150042320
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC Nametrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cnnc(OCc3ccc(OC(F)(F)F)cc3)c2)cc1[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C23H19F3N2O5/c1-31-20-7-4-14(8-18(20)17-10-19(17)22(29)30)15-9-21(28-27-11-15)32-12-13-2-5-16(6-3-13)33-23(24,25)26/h2-9,11,17,19H,10,12H2,1H3,(H,29,30)/t17-,19+/m0/s1
InChIKeyDJNWLXFUFRXDQH-PKOBYXMFSA-N
XLogP4.82
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 150042320) is trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2cnnc(OCc3ccc(OC(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-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DJNWLXFUFRXDQH-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H19F3N2O5/c1-31-20-7-4-14(8-18(20)17-10-19(17)22(29)30)15-9-21(28-27-11-15)32-12-13-2-5-16(6-3-13)33-23(24,25)26/h2-9,11,17,19H,10,12H2,1H3,(H,29,30)/t17-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 460.41 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150042320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).