N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one

C90H87F9N18O6 — CID 161017785

About N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one

N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one (PubChem CID 161017785) has the molecular formula C90H87F9N18O6 and a molecular weight of 1687.79 g/mol. Its IUPAC name is N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one
• PubChem CID: 161017785
• Molecular Formula: C90H87F9N18O6
• Molecular Weight: 1687.79 g/mol
• Exact Mass: 1686.69
• IUPAC Name: N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one
• SMILES: CC(C)c1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CC(C)N(c5ccc(C(F)(F)F)cn5)CC4C)cn3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cn5)[C@H](C)C4)cn3)oc12.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1
• InChI: InChI=1S/C31H29F3N4O2.C30H30F3N7O2.C29H28F3N7O2/c1-20(2)27-17-24(35-3)18-28-29(27)40-30(36-28)22-6-4-21(5-7-22)16-26(39)19-37-12-14-38(15-13-37)25-10-8-23(9-11-25)31(32,33)34;1-17(2)23-9-20(11-34)10-25-28(23)42-29(38-25)24-7-6-22(13-35-24)37-27(41)16-39-14-19(4)40(15-18(39)3)26-8-5-21(12-36-26)30(31,32)33;1-17(2)22-10-19(12-33)11-24-27(22)41-28(37-24)23-6-5-21(14-34-23)36-26(40)16-38-8-9-39(18(3)15-38)25-7-4-20(13-35-25)29(30,31)32/h4-11,17-18,20H,12-16,19H2,1-2H3;5-10,12-13,17-19H,14-16H2,1-4H3,(H,37,41);4-7,10-11,13-14,17-18H,8-9,15-16H2,1-3H3,(H,36,40)/t;;18-/m..1/s1
• InChIKey: TXYLMKTYELGSOC-WIOFRLMBSA-N
• XLogP: 18.41
• TPSA: 276.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.79
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one?

The IUPAC name of N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one (CID 161017785) is N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one.

What is the SMILES notation for N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one?

The canonical SMILES for N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one is CC(C)c1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CC(C)N(c5ccc(C(F)(F)F)cn5)CC4C)cn3)oc12.CC(C)c1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cn5)[C@H](C)C4)cn3)oc12.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.

What is the InChIKey of N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one?

The InChIKey is TXYLMKTYELGSOC-WIOFRLMBSA-N. The full InChI is InChI=1S/C31H29F3N4O2.C30H30F3N7O2.C29H28F3N7O2/c1-20(2)27-17-24(35-3)18-28-29(27)40-30(36-28)22-6-4-21(5-7-22)16-26(39)19-37-12-14-38(15-13-37)25-10-8-23(9-11-25)31(32,33)34;1-17(2)23-9-20(11-34)10-25-28(23)42-29(38-25)24-7-6-22(13-35-24)37-27(41)16-39-14-19(4)40(15-18(39)3)26-8-5-21(12-36-26)30(31,32)33;1-17(2)22-10-19(12-33)11-24-27(22)41-28(37-24)23-6-5-21(14-34-23)36-26(40)16-38-8-9-39(18(3)15-38)25-7-4-20(13-35-25)29(30,31)32/h4-11,17-18,20H,12-16,19H2,1-2H3;5-10,12-13,17-19H,14-16H2,1-4H3,(H,37,41);4-7,10-11,13-14,17-18H,8-9,15-16H2,1-3H3,(H,36,40)/t;;18-/m..1/s1.

What are the key properties of N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one?

N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one has a molecular weight of 1687.79 g/mol, XLogP of 18.41, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 161017785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).