tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one

C72H90F15N7O12 — CID 165005115

About tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one

tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one (PubChem CID 165005115) has the molecular formula C72H90F15N7O12 and a molecular weight of 1530.52 g/mol. Its IUPAC name is tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one.

Molecular Properties

• Compound Name: tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one
• PubChem CID: 165005115
• Molecular Formula: C72H90F15N7O12
• Molecular Weight: 1530.52 g/mol
• Exact Mass: 1529.64
• IUPAC Name: tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one
• SMILES: CC(C)(C)OC(=O)CCC(CCC(=O)c1ccccc1)C(F)(F)F.CC(C)(C)OC(=O)N1CC(C(F)(F)F)CCC1=O.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.FC(F)(F)C1CCC(c2ccccc2)=NC1.FC(F)(F)[C@H]1CC[C@H](c2ccccc2)NC1.O=C1CCC(C(F)(F)F)CN1
• InChI: InChI=1S/C18H23F3O3.C13H17N3O5.C12H14F3N.C12H12F3N.C11H16F3NO3.C6H8F3NO/c1-17(2,3)24-16(23)12-10-14(18(19,20)21)9-11-15(22)13-7-5-4-6-8-13;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;2*13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-10(2,3)18-9(17)15-6-7(11(12,13)14)4-5-8(15)16;7-6(8,9)4-1-2-5(11)10-3-4/h4-8,14H,9-12H2,1-3H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);1-5,10-11,16H,6-8H2;1-5,10H,6-8H2;7H,4-6H2,1-3H3;4H,1-3H2,(H,10,11)/t;;10-,11+;;;/m..0.../s1
• InChIKey: IVKBZJCSHWBGJN-UHPKGJMUSA-N
• XLogP: 17.24
• TPSA: 261.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.52
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one?

The IUPAC name of tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one (CID 165005115) is tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one.

What is the SMILES notation for tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one?

The canonical SMILES for tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one is CC(C)(C)OC(=O)CCC(CCC(=O)c1ccccc1)C(F)(F)F.CC(C)(C)OC(=O)N1CC(C(F)(F)F)CCC1=O.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.FC(F)(F)C1CCC(c2ccccc2)=NC1.FC(F)(F)[C@H]1CC[C@H](c2ccccc2)NC1.O=C1CCC(C(F)(F)F)CN1.

What is the InChIKey of tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one?

The InChIKey is IVKBZJCSHWBGJN-UHPKGJMUSA-N. The full InChI is InChI=1S/C18H23F3O3.C13H17N3O5.C12H14F3N.C12H12F3N.C11H16F3NO3.C6H8F3NO/c1-17(2,3)24-16(23)12-10-14(18(19,20)21)9-11-15(22)13-7-5-4-6-8-13;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;2*13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-10(2,3)18-9(17)15-6-7(11(12,13)14)4-5-8(15)16;7-6(8,9)4-1-2-5(11)10-3-4/h4-8,14H,9-12H2,1-3H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);1-5,10-11,16H,6-8H2;1-5,10H,6-8H2;7H,4-6H2,1-3H3;4H,1-3H2,(H,10,11)/t;;10-,11+;;;/m..0.../s1.

What are the key properties of tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one?

tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one has a molecular weight of 1530.52 g/mol, XLogP of 17.24, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-oxo-7-phenyl-4-(trifluoromethyl)heptanoate;tert-butyl 2-oxo-5-(trifluoromethyl)piperidine-1-carboxylate;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid;(2R,5S)-2-phenyl-5-(trifluoromethyl)piperidine;6-phenyl-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine;5-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 165005115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).