[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone

C47H45F5N12O3 — CID 123937600

About [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone

[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone (PubChem CID 123937600) has the molecular formula C47H45F5N12O3 and a molecular weight of 920.95 g/mol. Its IUPAC name is [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone.

Molecular Properties

• Compound Name: [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone
• PubChem CID: 123937600
• Molecular Formula: C47H45F5N12O3
• Molecular Weight: 920.95 g/mol
• Exact Mass: 920.37
• IUPAC Name: [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone
• SMILES: Cc1ccc(-c2nccc(C3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C(CNc4ncc(C(F)(F)F)cn4)C3C)n2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(F)ccc3o2)c1
• InChI: InChI=1S/C47H45F5N12O3/c1-26-6-9-33(34(19-26)43(65)62-17-4-5-27(2)39(62)24-57-46-61-37-21-31(49)8-11-41(37)67-46)42-53-14-12-36(60-42)32-13-18-63(44(66)35-20-30(48)7-10-38(35)64-58-15-16-59-64)40(28(32)3)25-56-45-54-22-29(23-55-45)47(50,51)52/h6-12,14-16,19-23,27-28,32,39-40H,4-5,13,17-18,24-25H2,1-3H3,(H,57,61)(H,54,55,56)
• InChIKey: HSMXPNIGFGFTRB-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 172.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.95
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone?

The IUPAC name of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone (CID 123937600) is [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone.

What is the SMILES notation for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone?

The canonical SMILES for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone is Cc1ccc(-c2nccc(C3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C(CNc4ncc(C(F)(F)F)cn4)C3C)n2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(F)ccc3o2)c1.

What is the InChIKey of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone?

The InChIKey is HSMXPNIGFGFTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45F5N12O3/c1-26-6-9-33(34(19-26)43(65)62-17-4-5-27(2)39(62)24-57-46-61-37-21-31(49)8-11-41(37)67-46)42-53-14-12-36(60-42)32-13-18-63(44(66)35-20-30(48)7-10-38(35)64-58-15-16-59-64)40(28(32)3)25-56-45-54-22-29(23-55-45)47(50,51)52/h6-12,14-16,19-23,27-28,32,39-40H,4-5,13,17-18,24-25H2,1-3H3,(H,57,61)(H,54,55,56).

What are the key properties of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone?

[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone has a molecular weight of 920.95 g/mol, XLogP of 8.36, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[1-[5-fluoro-2-(triazol-2-yl)benzoyl]-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]pyrimidin-2-yl]-5-methylphenyl]methanone is sourced from PubChem (CID 123937600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).