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

C23H25F3N2O4 — CID 150783923

IUPACtrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cnnc(OCC3CCC(C(F)(F)F)CC3)c2)cc1[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C23H25F3N2O4/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)23(24,25)26/h4,7-9,11,13,16-17,19H,2-3,5-6,10,12H2,1H3,(H,29,30)/t13?,16?,17-,19+/m0/s1
InChIKeyKCLLSZGCDUELFH-ZRPLWEQMSA-N
MW450.46 g/mol
LogP5.09
Rot. Bonds7

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

trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 150783923) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID150783923
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Nametrans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cnnc(OCC3CCC(C(F)(F)F)CC3)c2)cc1[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C23H25F3N2O4/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)23(24,25)26/h4,7-9,11,13,16-17,19H,2-3,5-6,10,12H2,1H3,(H,29,30)/t13?,16?,17-,19+/m0/s1
InChIKeyKCLLSZGCDUELFH-ZRPLWEQMSA-N
XLogP5.09
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.09
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)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 150783923) is trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2cnnc(OCC3CCC(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)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KCLLSZGCDUELFH-ZRPLWEQMSA-N. The full InChI is InChI=1S/C23H25F3N2O4/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)23(24,25)26/h4,7-9,11,13,16-17,19H,2-3,5-6,10,12H2,1H3,(H,29,30)/t13?,16?,17-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 450.46 g/mol, XLogP of 5.09, 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)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150783923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).