2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C24H25F4N5O3S — CID 163216850

About 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 163216850) has the molecular formula C24H25F4N5O3S and a molecular weight of 539.56 g/mol. Its IUPAC name is 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-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-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 163216850
• Molecular Formula: C24H25F4N5O3S
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OC[C@@H]3COCCN3C)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1
• InChI: InChI=1S/C24H25F4N5O3S/c1-13-8-29-22(37-13)19-7-17(36-12-16-11-35-5-4-33(16)3)6-18(20(19)25)21(34)32-14(2)15-9-30-23(31-10-15)24(26,27)28/h6-10,14,16H,4-5,11-12H2,1-3H3,(H,32,34)/t14-,16+/m1/s1
• InChIKey: MDXWLBNXYOSZOE-ZBFHGGJFSA-N
• XLogP: 4.27
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-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-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 163216850) is 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-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-[[(3S)-4-methylmorpholin-3-yl]methoxy]-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-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC[C@@H]3COCCN3C)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2F)s1.

What is the InChIKey of 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is MDXWLBNXYOSZOE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H25F4N5O3S/c1-13-8-29-22(37-13)19-7-17(36-12-16-11-35-5-4-33(16)3)6-18(20(19)25)21(34)32-14(2)15-9-30-23(31-10-15)24(26,27)28/h6-10,14,16H,4-5,11-12H2,1-3H3,(H,32,34)/t14-,16+/m1/s1.

What are the key properties of 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 539.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 163216850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).