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

C22H21F3N4O4S — CID 175201807

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

2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 175201807) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 175201807
• Molecular Formula: C22H21F3N4O4S
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2ccc(O[C@H]3CO[C@@H](O)C3)c(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C22H21F3N4O4S/c1-11-7-26-20(34-11)13-3-4-17(33-15-6-18(30)32-10-15)16(5-13)19(31)29-12(2)14-8-27-21(28-9-14)22(23,24)25/h3-5,7-9,12,15,18,30H,6,10H2,1-2H3,(H,29,31)/t12?,15-,18-/m1/s1
• InChIKey: FEFGLVLAETWTAP-MRHJZYCDSA-N
• XLogP: 3.90
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 175201807) is 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2ccc(O[C@H]3CO[C@@H](O)C3)c(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is FEFGLVLAETWTAP-MRHJZYCDSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-11-7-26-20(34-11)13-3-4-17(33-15-6-18(30)32-10-15)16(5-13)19(31)29-12(2)14-8-27-21(28-9-14)22(23,24)25/h3-5,7-9,12,15,18,30H,6,10H2,1-2H3,(H,29,31)/t12?,15-,18-/m1/s1.

What are the key properties of 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 494.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 175201807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).