[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone

C24H22F3N5O2 — CID 71502840

About [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone (PubChem CID 71502840) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 71502840
• Molecular Formula: C24H22F3N5O2
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.17
• IUPAC Name: [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](c3nc4cc(C(F)(F)F)ccc4o3)CC[C@H]2C)c1
• InChI: InChI=1S/C24H22F3N5O2/c1-14-3-7-20(32-28-9-10-29-32)18(11-14)23(33)31-13-16(5-4-15(31)2)22-30-19-12-17(24(25,26)27)6-8-21(19)34-22/h3,6-12,15-16H,4-5,13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KLMYHTBSEBGMNF-HZPDHXFCSA-N
• XLogP: 5.14
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone (CID 71502840) is [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](c3nc4cc(C(F)(F)F)ccc4o3)CC[C@H]2C)c1.

What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is KLMYHTBSEBGMNF-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-14-3-7-20(32-28-9-10-29-32)18(11-14)23(33)31-13-16(5-4-15(31)2)22-30-19-12-17(24(25,26)27)6-8-21(19)34-22/h3,6-12,15-16H,4-5,13H2,1-2H3/t15-,16-/m1/s1.

What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone?

[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 469.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71502840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).