3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid

C33H30F3N3O4 — CID 11478840

IUPAC3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H30F3N3O4/c34-33(35,36)43-27-16-14-24(15-17-27)29-20-28(23-8-6-22(7-9-23)21-4-2-1-3-5-21)31(39-38-29)25-10-12-26(13-11-25)32(42)37-19-18-30(40)41/h6-17,20-21H,1-5,18-19H2,(H,37,42)(H,40,41)
InChIKeyKLMLZQNKKTYSDA-UHFFFAOYSA-N
MW589.61 g/mol
LogP7.63
Rot. Bonds9

About 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid

3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid (PubChem CID 11478840) has the molecular formula C33H30F3N3O4 and a molecular weight of 589.61 g/mol. Its IUPAC name is 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid
PubChem CID11478840
Molecular FormulaC33H30F3N3O4
Molecular Weight589.61 g/mol
Exact Mass589.22
IUPAC Name3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H30F3N3O4/c34-33(35,36)43-27-16-14-24(15-17-27)29-20-28(23-8-6-22(7-9-23)21-4-2-1-3-5-21)31(39-38-29)25-10-12-26(13-11-25)32(42)37-19-18-30(40)41/h6-17,20-21H,1-5,18-19H2,(H,37,42)(H,40,41)
InChIKeyKLMLZQNKKTYSDA-UHFFFAOYSA-N
XLogP7.63
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid (CID 11478840) is 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is KLMLZQNKKTYSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O4/c34-33(35,36)43-27-16-14-24(15-17-27)29-20-28(23-8-6-22(7-9-23)21-4-2-1-3-5-21)31(39-38-29)25-10-12-26(13-11-25)32(42)37-19-18-30(40)41/h6-17,20-21H,1-5,18-19H2,(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 589.61 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-cyclohexylphenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11478840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).