3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C21H20F3N5O3 — CID 162361563

About 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 162361563) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 162361563
• Molecular Formula: C21H20F3N5O3
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.15
• IUPAC Name: 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1ccn(-c2cc(OC3COC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)n1
• InChI: InChI=1S/C21H20F3N5O3/c1-12-3-4-29(28-12)16-5-14(6-17(7-16)32-18-10-31-11-18)19(30)27-13(2)15-8-25-20(26-9-15)21(22,23)24/h3-9,13,18H,10-11H2,1-2H3,(H,27,30)/t13-/m1/s1
• InChIKey: KXYZQCRBRIHNMN-CYBMUJFWSA-N
• XLogP: 3.26
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 162361563) is 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1ccn(-c2cc(OC3COC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)n1.

What is the InChIKey of 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is KXYZQCRBRIHNMN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-12-3-4-29(28-12)16-5-14(6-17(7-16)32-18-10-31-11-18)19(30)27-13(2)15-8-25-20(26-9-15)21(22,23)24/h3-9,13,18H,10-11H2,1-2H3,(H,27,30)/t13-/m1/s1.

What are the key properties of 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 447.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 162361563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).