trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol

C28H27F3N4O3 — CID 166456076

IUPACtrans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol
SMILESCOc1ccc(COc2cc(C(F)(F)F)ccc2-c2nnc(N[C@@H]3CCCC[C@H]3O)c3cnccc23)cc1
InChIInChI=1S/C28H27F3N4O3/c1-37-19-9-6-17(7-10-19)16-38-25-14-18(28(29,30)31)8-11-21(25)26-20-12-13-32-15-22(20)27(35-34-26)33-23-4-2-3-5-24(23)36/h6-15,23-24,36H,2-5,16H2,1H3,(H,33,35)/t23-,24-/m1/s1
InChIKeyBWDMRBQBBYHTRR-DNQXCXABSA-N
MW524.54 g/mol
LogP6.01
Rot. Bonds7

About trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol (PubChem CID 166456076) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol
PubChem CID166456076
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Nametrans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol
SMILESCOc1ccc(COc2cc(C(F)(F)F)ccc2-c2nnc(N[C@@H]3CCCC[C@H]3O)c3cnccc23)cc1
InChIInChI=1S/C28H27F3N4O3/c1-37-19-9-6-17(7-10-19)16-38-25-14-18(28(29,30)31)8-11-21(25)26-20-12-13-32-15-22(20)27(35-34-26)33-23-4-2-3-5-24(23)36/h6-15,23-24,36H,2-5,16H2,1H3,(H,33,35)/t23-,24-/m1/s1
InChIKeyBWDMRBQBBYHTRR-DNQXCXABSA-N
XLogP6.01
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol (CID 166456076) is trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol is COc1ccc(COc2cc(C(F)(F)F)ccc2-c2nnc(N[C@@H]3CCCC[C@H]3O)c3cnccc23)cc1.
What is the InChIKey of trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is BWDMRBQBBYHTRR-DNQXCXABSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-37-19-9-6-17(7-10-19)16-38-25-14-18(28(29,30)31)8-11-21(25)26-20-12-13-32-15-22(20)27(35-34-26)33-23-4-2-3-5-24(23)36/h6-15,23-24,36H,2-5,16H2,1H3,(H,33,35)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 524.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 166456076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).