[2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

C50H50FN11O4 — CID 144903062

About [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

[2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (PubChem CID 144903062) has the molecular formula C50H50FN11O4 and a molecular weight of 888.02 g/mol. Its IUPAC name is [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• PubChem CID: 144903062
• Molecular Formula: C50H50FN11O4
• Molecular Weight: 888.02 g/mol
• Exact Mass: 887.40
• IUPAC Name: [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(F)cc3o2)c(-c2nccc(C[C@@H]3CCCN(C(=O)c4cccc(C)c4-n4nccn4)[C@@H]3CNc3nc4ccccc4o3)n2)c1
• InChI: InChI=1S/C50H50FN11O4/c1-30-15-17-36(47(63)60-23-7-10-31(2)41(60)28-53-50-59-40-18-16-34(51)27-44(40)66-50)38(25-30)46-52-20-19-35(57-46)26-33-11-8-24-61(42(33)29-54-49-58-39-13-4-5-14-43(39)65-49)48(64)37-12-6-9-32(3)45(37)62-55-21-22-56-62/h4-6,9,12-22,25,27,31,33,41-42H,7-8,10-11,23-24,26,28-29H2,1-3H3,(H,53,59)(H,54,58)/t31-,33+,41-,42-/m1/s1
• InChIKey: RPAUUVFWCZJZET-MOUKHQBSSA-N
• XLogP: 8.69
• TPSA: 173.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.02
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The IUPAC name of [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (CID 144903062) is [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(F)cc3o2)c(-c2nccc(C[C@@H]3CCCN(C(=O)c4cccc(C)c4-n4nccn4)[C@@H]3CNc3nc4ccccc4o3)n2)c1.

What is the InChIKey of [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The InChIKey is RPAUUVFWCZJZET-MOUKHQBSSA-N. The full InChI is InChI=1S/C50H50FN11O4/c1-30-15-17-36(47(63)60-23-7-10-31(2)41(60)28-53-50-59-40-18-16-34(51)27-44(40)66-50)38(25-30)46-52-20-19-35(57-46)26-33-11-8-24-61(42(33)29-54-49-58-39-13-4-5-14-43(39)65-49)48(64)37-12-6-9-32(3)45(37)62-55-21-22-56-62/h4-6,9,12-22,25,27,31,33,41-42H,7-8,10-11,23-24,26,28-29H2,1-3H3,(H,53,59)(H,54,58)/t31-,33+,41-,42-/m1/s1.

What are the key properties of [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

[2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 888.02 g/mol, XLogP of 8.69, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 144903062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).