3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

C22H23F3N4O3S — CID 121397175

IUPAC3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
InChIInChI=1S/C22H23F3N4O3S/c1-11-10-26-21(33-11)16-7-15(8-17(9-16)32-14(4)13(3)30)20(31)27-12(2)18-5-6-19(29-28-18)22(23,24)25/h5-10,12-14,30H,1-4H3,(H,27,31)/t12-,13?,14?/m1/s1
InChIKeyLMHZXBDHIYABCN-IYXRBSQSSA-N
MW480.51 g/mol
LogP4.57
Rot. Bonds7

About 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (PubChem CID 121397175) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
PubChem CID121397175
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
InChIInChI=1S/C22H23F3N4O3S/c1-11-10-26-21(33-11)16-7-15(8-17(9-16)32-14(4)13(3)30)20(31)27-12(2)18-5-6-19(29-28-18)22(23,24)25/h5-10,12-14,30H,1-4H3,(H,27,31)/t12-,13?,14?/m1/s1
InChIKeyLMHZXBDHIYABCN-IYXRBSQSSA-N
XLogP4.57
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (CID 121397175) is 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1.
What is the InChIKey of 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
The InChIKey is LMHZXBDHIYABCN-IYXRBSQSSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-11-10-26-21(33-11)16-7-15(8-17(9-16)32-14(4)13(3)30)20(31)27-12(2)18-5-6-19(29-28-18)22(23,24)25/h5-10,12-14,30H,1-4H3,(H,27,31)/t12-,13?,14?/m1/s1.
What are the key properties of 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?
3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide has a molecular weight of 480.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 121397175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).