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

C22H22F4N4O3S — CID 168851946

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

2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 168851946) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 168851946
• Molecular Formula: C22H22F4N4O3S
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.13
• IUPAC Name: 2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(O[C@H](C)[C@H](C)O)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1
• InChI: InChI=1S/C22H22F4N4O3S/c1-10-7-27-20(34-10)17-6-15(33-13(4)12(3)31)5-16(18(17)23)19(32)30-11(2)14-8-28-21(29-9-14)22(24,25)26/h5-9,11-13,31H,1-4H3,(H,30,32)/t11-,12+,13-/m1/s1
• InChIKey: RILNDXNTTKODDX-FRRDWIJNSA-N
• XLogP: 4.71
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 168851946) is 2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

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

The canonical SMILES for 2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(O[C@H](C)[C@H](C)O)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1.

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

The InChIKey is RILNDXNTTKODDX-FRRDWIJNSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-10-7-27-20(34-10)17-6-15(33-13(4)12(3)31)5-16(18(17)23)19(32)30-11(2)14-8-28-21(29-9-14)22(24,25)26/h5-9,11-13,31H,1-4H3,(H,30,32)/t11-,12+,13-/m1/s1.

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

2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 498.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(2R,3S)-3-hydroxybutan-2-yl]oxy-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 168851946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).