[2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone

C50H48ClF2N11O4 — CID 123680297

About [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 123680297) has the molecular formula C50H48ClF2N11O4 and a molecular weight of 940.46 g/mol. Its IUPAC name is [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 123680297
• Molecular Formula: C50H48ClF2N11O4
• Molecular Weight: 940.46 g/mol
• Exact Mass: 939.35
• IUPAC Name: [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1cc(C(=O)N2CCC(c3ccnc(-c4c(F)ccc(C)c4C(=O)N4CCCC(C)C4CNc4nc5ccc(Cl)cc5o4)n3)C(C)C2CNc2nc3ccccc3o2)c(-n2nccn2)cc1F
• InChI: InChI=1S/C50H48ClF2N11O4/c1-27-8-7-20-62(40(27)25-55-50-61-38-14-12-31(51)23-43(38)68-50)48(66)44-28(2)11-13-34(52)45(44)46-54-17-15-36(59-46)32-16-21-63(41(30(32)4)26-56-49-60-37-9-5-6-10-42(37)67-49)47(65)33-22-29(3)35(53)24-39(33)64-57-18-19-58-64/h5-6,9-15,17-19,22-24,27,30,32,40-41H,7-8,16,20-21,25-26H2,1-4H3,(H,55,61)(H,56,60)
• InChIKey: BIAYRIIEAUNBLQ-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 173.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.46
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 123680297) is [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1cc(C(=O)N2CCC(c3ccnc(-c4c(F)ccc(C)c4C(=O)N4CCCC(C)C4CNc4nc5ccc(Cl)cc5o4)n3)C(C)C2CNc2nc3ccccc3o2)c(-n2nccn2)cc1F.

What is the InChIKey of [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is BIAYRIIEAUNBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48ClF2N11O4/c1-27-8-7-20-62(40(27)25-55-50-61-38-14-12-31(51)23-43(38)68-50)48(66)44-28(2)11-13-34(52)45(44)46-54-17-15-36(59-46)32-16-21-63(41(30(32)4)26-56-49-60-37-9-5-6-10-42(37)67-49)47(65)33-22-29(3)35(53)24-39(33)64-57-18-19-58-64/h5-6,9-15,17-19,22-24,27,30,32,40-41H,7-8,16,20-21,25-26H2,1-4H3,(H,55,61)(H,56,60).

What are the key properties of [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone?

[2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 940.46 g/mol, XLogP of 9.65, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-6-fluoro-3-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 123680297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).