3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C24H25F3N4O3S — CID 134327894

About 3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 134327894) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 134327894
• Molecular Formula: C24H25F3N4O3S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.16
• IUPAC Name: 3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: CC(C)c1cnc(-c2cc(O[C@H]3CCOC3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C24H25F3N4O3S/c1-13(2)20-11-28-22(35-20)16-6-15(7-19(8-16)34-18-4-5-33-12-18)21(32)31-14(3)17-9-29-23(30-10-17)24(25,26)27/h6-11,13-14,18H,4-5,12H2,1-3H3,(H,31,32)/t14?,18-/m0/s1
• InChIKey: COCLYUAEQYUAPW-IBYPIGCZSA-N
• XLogP: 5.40
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 134327894) is 3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

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

The canonical SMILES for 3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is CC(C)c1cnc(-c2cc(O[C@H]3CCOC3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1.

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

The InChIKey is COCLYUAEQYUAPW-IBYPIGCZSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-13(2)20-11-28-22(35-20)16-6-15(7-19(8-16)34-18-4-5-33-12-18)21(32)31-14(3)17-9-29-23(30-10-17)24(25,26)27/h6-11,13-14,18H,4-5,12H2,1-3H3,(H,31,32)/t14?,18-/m0/s1.

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

3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 506.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 134327894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).