tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide

C97H113CuF11IN14O21S — CID 164990231

IUPACtert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide
SMILESCC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC(=O)C(F)(F)S(=O)(=O)F.CC(C)(C)OC(=O)N1CC(O)CCC1c1ccccc1.CC(C)(C)OC(=O)N1CC(OC(F)F)CCC1c1ccccc1.FC(F)OC1CCC(c2ccccc2)NC1.NC(=O)c1cncc(NC(=O)C(=O)N2C[C@H](OC(F)F)CC[C@@H]2c2ccccc2)c1.NC(=O)c1cncc(NC(=O)C(=O)N2C[C@H](OC(F)F)CC[C@H]2c2ccccc2)c1.[Cu]I
InChIInChI=1S/2C20H20F2N4O4.C17H23F2NO3.C16H23NO3.C12H15F2NO.C9H9N3O3.C3H3F3O3S.Cu.HI/c2*21-20(22)30-15-6-7-16(12-4-2-1-3-5-12)26(11-15)19(29)18(28)25-14-8-13(17(23)27)9-24-10-14;1-17(2,3)23-16(21)20-11-13(22-15(18)19)9-10-14(20)12-7-5-4-6-8-12;1-16(2,3)20-15(19)17-11-13(18)9-10-14(17)12-7-5-4-6-8-12;13-12(14)16-10-6-7-11(15-8-10)9-4-2-1-3-5-9;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;1-2(7)3(4,5)10(6,8)9;;/h2*1-5,8-10,15-16,20H,6-7,11H2,(H2,23,27)(H,25,28);4-8,13-15H,9-11H2,1-3H3;4-8,13-14,18H,9-11H2,1-3H3;1-5,10-12,15H,6-8H2;2-4H,1H3,(H2,10,14)(H,12,15);1H3;;1H/q;;;;;;;+1;/p-1/t15-,16+;15-,16-;;;;;;;/m11......./s1
InChIKeyGTCBHQWCZXYAQK-OPRBFACGSA-M
MW2242.54 g/mol
LogP15.44
Rot. Bonds22

About tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide

tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide (PubChem CID 164990231) has the molecular formula C97H113CuF11IN14O21S and a molecular weight of 2242.54 g/mol. Its IUPAC name is tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide
PubChem CID164990231
Molecular FormulaC97H113CuF11IN14O21S
Molecular Weight2242.54 g/mol
Exact Mass2240.61
IUPAC Nametert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide
SMILESCC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC(=O)C(F)(F)S(=O)(=O)F.CC(C)(C)OC(=O)N1CC(O)CCC1c1ccccc1.CC(C)(C)OC(=O)N1CC(OC(F)F)CCC1c1ccccc1.FC(F)OC1CCC(c2ccccc2)NC1.NC(=O)c1cncc(NC(=O)C(=O)N2C[C@H](OC(F)F)CC[C@@H]2c2ccccc2)c1.NC(=O)c1cncc(NC(=O)C(=O)N2C[C@H](OC(F)F)CC[C@H]2c2ccccc2)c1.[Cu]I
InChIInChI=1S/2C20H20F2N4O4.C17H23F2NO3.C16H23NO3.C12H15F2NO.C9H9N3O3.C3H3F3O3S.Cu.HI/c2*21-20(22)30-15-6-7-16(12-4-2-1-3-5-12)26(11-15)19(29)18(28)25-14-8-13(17(23)27)9-24-10-14;1-17(2,3)23-16(21)20-11-13(22-15(18)19)9-10-14(20)12-7-5-4-6-8-12;1-16(2,3)20-15(19)17-11-13(18)9-10-14(17)12-7-5-4-6-8-12;13-12(14)16-10-6-7-11(15-8-10)9-4-2-1-3-5-9;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;1-2(7)3(4,5)10(6,8)9;;/h2*1-5,8-10,15-16,20H,6-7,11H2,(H2,23,27)(H,25,28);4-8,13-15H,9-11H2,1-3H3;4-8,13-14,18H,9-11H2,1-3H3;1-5,10-12,15H,6-8H2;2-4H,1H3,(H2,10,14)(H,12,15);1H3;;1H/q;;;;;;;+1;/p-1/t15-,16+;15-,16-;;;;;;;/m11......./s1
InChIKeyGTCBHQWCZXYAQK-OPRBFACGSA-M
XLogP15.44
TPSA492.40 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002242.54
LogP ≤ 515.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide?
The IUPAC name of tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide (CID 164990231) is tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide.
What is the SMILES notation for tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide?
The canonical SMILES for tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide is CC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC(=O)C(F)(F)S(=O)(=O)F.CC(C)(C)OC(=O)N1CC(O)CCC1c1ccccc1.CC(C)(C)OC(=O)N1CC(OC(F)F)CCC1c1ccccc1.FC(F)OC1CCC(c2ccccc2)NC1.NC(=O)c1cncc(NC(=O)C(=O)N2C[C@H](OC(F)F)CC[C@@H]2c2ccccc2)c1.NC(=O)c1cncc(NC(=O)C(=O)N2C[C@H](OC(F)F)CC[C@H]2c2ccccc2)c1.[Cu]I.
What is the InChIKey of tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide?
The InChIKey is GTCBHQWCZXYAQK-OPRBFACGSA-M. The full InChI is InChI=1S/2C20H20F2N4O4.C17H23F2NO3.C16H23NO3.C12H15F2NO.C9H9N3O3.C3H3F3O3S.Cu.HI/c2*21-20(22)30-15-6-7-16(12-4-2-1-3-5-12)26(11-15)19(29)18(28)25-14-8-13(17(23)27)9-24-10-14;1-17(2,3)23-16(21)20-11-13(22-15(18)19)9-10-14(20)12-7-5-4-6-8-12;1-16(2,3)20-15(19)17-11-13(18)9-10-14(17)12-7-5-4-6-8-12;13-12(14)16-10-6-7-11(15-8-10)9-4-2-1-3-5-9;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;1-2(7)3(4,5)10(6,8)9;;/h2*1-5,8-10,15-16,20H,6-7,11H2,(H2,23,27)(H,25,28);4-8,13-15H,9-11H2,1-3H3;4-8,13-14,18H,9-11H2,1-3H3;1-5,10-12,15H,6-8H2;2-4H,1H3,(H2,10,14)(H,12,15);1H3;;1H/q;;;;;;;+1;/p-1/t15-,16+;15-,16-;;;;;;;/m11......./s1.
What are the key properties of tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide?
tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide has a molecular weight of 2242.54 g/mol, XLogP of 15.44, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide is sourced from PubChem (CID 164990231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).