[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

C63H66F6N22O4 — CID 157063478

About [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 157063478) has the molecular formula C63H66F6N22O4 and a molecular weight of 1309.36 g/mol. Its IUPAC name is [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 157063478
• Molecular Formula: C63H66F6N22O4
• Molecular Weight: 1309.36 g/mol
• Exact Mass: 1308.55
• IUPAC Name: [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.Cc1cnc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.Cc1cnc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)c1
• InChI: InChI=1S/C22H23N7O2.C21H22F3N7O.C20H21F3N8O/c1-14-12-18(29-24-9-10-25-29)20(23-13-14)21(30)28-11-5-7-16(15(28)2)26-22-27-17-6-3-4-8-19(17)31-22;1-13-5-6-16(18(10-13)31-27-7-8-28-31)19(32)30-9-3-4-17(14(30)2)29-20-25-11-15(12-26-20)21(22,23)24;1-12-8-15(31-27-5-6-28-31)18(26-9-12)19(32)30-7-3-4-14(13(30)2)29-17-11-24-16(10-25-17)20(21,22)23/h3-4,6,8-10,12-13,15-16H,5,7,11H2,1-2H3,(H,26,27);5-8,10-12,14,17H,3-4,9H2,1-2H3,(H,25,26,29);5-6,8-11,13-14H,3-4,7H2,1-2H3,(H,25,29)/t15-,16+;14-,17+;13-,14+/m000/s1
• InChIKey: ABPFMPQWNUNJDS-UCGDVQHYSA-N
• XLogP: 9.59
• TPSA: 292.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.36
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (CID 157063478) is [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.Cc1cnc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.Cc1cnc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)c1.

What is the InChIKey of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is ABPFMPQWNUNJDS-UCGDVQHYSA-N. The full InChI is InChI=1S/C22H23N7O2.C21H22F3N7O.C20H21F3N8O/c1-14-12-18(29-24-9-10-25-29)20(23-13-14)21(30)28-11-5-7-16(15(28)2)26-22-27-17-6-3-4-8-19(17)31-22;1-13-5-6-16(18(10-13)31-27-7-8-28-31)19(32)30-9-3-4-17(14(30)2)29-20-25-11-15(12-26-20)21(22,23)24;1-12-8-15(31-27-5-6-28-31)18(26-9-12)19(32)30-7-3-4-14(13(30)2)29-17-11-24-16(10-25-17)20(21,22)23/h3-4,6,8-10,12-13,15-16H,5,7,11H2,1-2H3,(H,26,27);5-8,10-12,14,17H,3-4,9H2,1-2H3,(H,25,26,29);5-6,8-11,13-14H,3-4,7H2,1-2H3,(H,25,29)/t15-,16+;14-,17+;13-,14+/m000/s1.

What are the key properties of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?

[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 1309.36 g/mol, XLogP of 9.59, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 157063478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).