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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Related Compounds

3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 145096560
3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 121397360
3-(1,4-dihydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 155433285
3-(2-methylpropoxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 145096520
4-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 62651340
3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 42632886
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-5-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 121397635
3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 59539601
3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397627
3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 134327862
3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 175391413
3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501376

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).