ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine

C120H173F10N9O19 — CID 159065805

IUPACethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESC.CC(C)[C@]1(C(=O)NCc2cncc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CC(C)[C@]1(C(=O)O)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CCOC(=O)C1(C(C)C)CCC(=O)CO1.CCOC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1.CCOC(=O)C1(C(C)C)CCC(O)CO1.CCOC(=O)C1(C(C)C)CCC=CO1.Fc1ccc(N2CCNCC2)cc1.NCc1cncc(C(F)(F)F)c1
InChIInChI=1S/C27H33F4N3O2.C22H32FNO3.C20H28FNO3.C11H20O4.C11H18O4.C11H18O3.C10H13FN2.C7H7F3N2.CH4/c1-18(2)26(25(35)33-15-19-13-22(16-32-14-19)27(29,30)31)10-7-24(17-36-26)34-11-8-21(9-12-34)20-3-5-23(28)6-4-20;1-4-26-21(25)22(16(2)3)12-9-20(15-27-22)24-13-10-18(11-14-24)17-5-7-19(23)8-6-17;1-14(2)20(19(23)24)10-7-18(13-25-20)22-11-8-16(9-12-22)15-3-5-17(21)6-4-15;2*1-4-14-10(13)11(8(2)3)6-5-9(12)7-15-11;1-4-13-10(12)11(9(2)3)7-5-6-8-14-11;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;8-7(9,10)6-1-5(2-11)3-12-4-6;/h3-6,13-14,16,18,21,24H,7-12,15,17H2,1-2H3,(H,33,35);5-8,16,18,20H,4,9-15H2,1-3H3;3-6,14,16,18H,7-13H2,1-2H3,(H,23,24);8-9,12H,4-7H2,1-3H3;8H,4-7H2,1-3H3;6,8-9H,4-5,7H2,1-3H3;1-4,12H,5-8H2;1,3-4H,2,11H2;1H4/t24-,26+;;18-,20+;;;;;;/m1.1....../s1
InChIKeyJZAQTDMWBFONTC-JUVUZDCKSA-N
MW2235.73 g/mol
LogP21.25
Rot. Bonds26

About ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine

ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine (PubChem CID 159065805) has the molecular formula C120H173F10N9O19 and a molecular weight of 2235.73 g/mol. Its IUPAC name is ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Nameethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine
PubChem CID159065805
Molecular FormulaC120H173F10N9O19
Molecular Weight2235.73 g/mol
Exact Mass2234.27
IUPAC Nameethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESC.CC(C)[C@]1(C(=O)NCc2cncc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CC(C)[C@]1(C(=O)O)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CCOC(=O)C1(C(C)C)CCC(=O)CO1.CCOC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1.CCOC(=O)C1(C(C)C)CCC(O)CO1.CCOC(=O)C1(C(C)C)CCC=CO1.Fc1ccc(N2CCNCC2)cc1.NCc1cncc(C(F)(F)F)c1
InChIInChI=1S/C27H33F4N3O2.C22H32FNO3.C20H28FNO3.C11H20O4.C11H18O4.C11H18O3.C10H13FN2.C7H7F3N2.CH4/c1-18(2)26(25(35)33-15-19-13-22(16-32-14-19)27(29,30)31)10-7-24(17-36-26)34-11-8-21(9-12-34)20-3-5-23(28)6-4-20;1-4-26-21(25)22(16(2)3)12-9-20(15-27-22)24-13-10-18(11-14-24)17-5-7-19(23)8-6-17;1-14(2)20(19(23)24)10-7-18(13-25-20)22-11-8-16(9-12-22)15-3-5-17(21)6-4-15;2*1-4-14-10(13)11(8(2)3)6-5-9(12)7-15-11;1-4-13-10(12)11(9(2)3)7-5-6-8-14-11;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;8-7(9,10)6-1-5(2-11)3-12-4-6;/h3-6,13-14,16,18,21,24H,7-12,15,17H2,1-2H3,(H,33,35);5-8,16,18,20H,4,9-15H2,1-3H3;3-6,14,16,18H,7-13H2,1-2H3,(H,23,24);8-9,12H,4-7H2,1-3H3;8H,4-7H2,1-3H3;6,8-9H,4-5,7H2,1-3H3;1-4,12H,5-8H2;1,3-4H,2,11H2;1H4/t24-,26+;;18-,20+;;;;;;/m1.1....../s1
InChIKeyJZAQTDMWBFONTC-JUVUZDCKSA-N
XLogP21.25
TPSA341.07 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms158
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002235.73
LogP ≤ 521.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine?
The IUPAC name of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine (CID 159065805) is ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine.
What is the SMILES notation for ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine?
The canonical SMILES for ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine is C.CC(C)[C@]1(C(=O)NCc2cncc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CC(C)[C@]1(C(=O)O)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CCOC(=O)C1(C(C)C)CCC(=O)CO1.CCOC(=O)C1(C(C)C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1.CCOC(=O)C1(C(C)C)CCC(O)CO1.CCOC(=O)C1(C(C)C)CCC=CO1.Fc1ccc(N2CCNCC2)cc1.NCc1cncc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine?
The InChIKey is JZAQTDMWBFONTC-JUVUZDCKSA-N. The full InChI is InChI=1S/C27H33F4N3O2.C22H32FNO3.C20H28FNO3.C11H20O4.C11H18O4.C11H18O3.C10H13FN2.C7H7F3N2.CH4/c1-18(2)26(25(35)33-15-19-13-22(16-32-14-19)27(29,30)31)10-7-24(17-36-26)34-11-8-21(9-12-34)20-3-5-23(28)6-4-20;1-4-26-21(25)22(16(2)3)12-9-20(15-27-22)24-13-10-18(11-14-24)17-5-7-19(23)8-6-17;1-14(2)20(19(23)24)10-7-18(13-25-20)22-11-8-16(9-12-22)15-3-5-17(21)6-4-15;2*1-4-14-10(13)11(8(2)3)6-5-9(12)7-15-11;1-4-13-10(12)11(9(2)3)7-5-6-8-14-11;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;8-7(9,10)6-1-5(2-11)3-12-4-6;/h3-6,13-14,16,18,21,24H,7-12,15,17H2,1-2H3,(H,33,35);5-8,16,18,20H,4,9-15H2,1-3H3;3-6,14,16,18H,7-13H2,1-2H3,(H,23,24);8-9,12H,4-7H2,1-3H3;8H,4-7H2,1-3H3;6,8-9H,4-5,7H2,1-3H3;1-4,12H,5-8H2;1,3-4H,2,11H2;1H4/t24-,26+;;18-,20+;;;;;;/m1.1....../s1.
What are the key properties of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine?
ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine has a molecular weight of 2235.73 g/mol, XLogP of 21.25, 26 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate;ethyl 5-hydroxy-2-propan-2-yloxane-2-carboxylate;ethyl 5-oxo-2-propan-2-yloxane-2-carboxylate;ethyl 2-propan-2-yl-3,4-dihydropyran-2-carboxylate;1-(4-fluorophenyl)piperazine;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylic acid;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;methane;[5-(trifluoromethyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 159065805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).