3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide

C22H23F3N4O3S — CID 145096550

IUPAC3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCCc1cnc(-c2cc(O[C@H](C)CCO)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C22H23F3N4O3S/c1-3-18-12-27-20(33-18)16-6-15(7-17(8-16)32-13(2)4-5-30)19(31)26-9-14-10-28-21(29-11-14)22(23,24)25/h6-8,10-13,30H,3-5,9H2,1-2H3,(H,26,31)/t13-/m1/s1
InChIKeyDQVRSEIJDHZRNV-CYBMUJFWSA-N
MW480.51 g/mol
LogP4.26
Rot. Bonds9

About 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide

3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (PubChem CID 145096550) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
PubChem CID145096550
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCCc1cnc(-c2cc(O[C@H](C)CCO)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C22H23F3N4O3S/c1-3-18-12-27-20(33-18)16-6-15(7-17(8-16)32-13(2)4-5-30)19(31)26-9-14-10-28-21(29-11-14)22(23,24)25/h6-8,10-13,30H,3-5,9H2,1-2H3,(H,26,31)/t13-/m1/s1
InChIKeyDQVRSEIJDHZRNV-CYBMUJFWSA-N
XLogP4.26
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The IUPAC name of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (CID 145096550) is 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.
What is the SMILES notation for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The canonical SMILES for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is CCc1cnc(-c2cc(O[C@H](C)CCO)cc(C(=O)NCc3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The InChIKey is DQVRSEIJDHZRNV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-3-18-12-27-20(33-18)16-6-15(7-17(8-16)32-13(2)4-5-30)19(31)26-9-14-10-28-21(29-11-14)22(23,24)25/h6-8,10-13,30H,3-5,9H2,1-2H3,(H,26,31)/t13-/m1/s1.
What are the key properties of 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide has a molecular weight of 480.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(2R)-4-hydroxybutan-2-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is sourced from PubChem (CID 145096550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).