butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine

C98H108F6N12O18 — CID 157207249

IUPACbutan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C)OC(=O)NCc1noc(C2=CCc3ncccc32)n1.CC(N)c1ccc(C(F)(F)F)cc1.CC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)NCc2noc(C3=CCc4ncccc43)n2)c1=O.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(C(C)c2ccc(C)cc2)c1=O.Cc1ccc(C(C)n2cccc(C(=O)O)c2=O)cc1
InChIInChI=1S/C26H20F3N5O3.C17H19NO3.C16H18N4O3.C15H15NO3.C11H16O5.C9H10F3N.C4H10O/c1-15(16-6-8-17(9-7-16)26(27,28)29)34-13-3-5-20(25(34)36)23(35)31-14-22-32-24(37-33-22)19-10-11-21-18(19)4-2-12-30-21;1-4-21-17(20)15-6-5-11-18(16(15)19)13(3)14-9-7-12(2)8-10-14;1-16(2,3)22-15(21)18-9-13-19-14(23-20-13)11-6-7-12-10(11)5-4-8-17-12;1-10-5-7-12(8-6-10)11(2)16-9-3-4-13(14(16)17)15(18)19;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-3-4(2)5/h2-10,12-13,15H,11,14H2,1H3,(H,31,35);5-11,13H,4H2,1-3H3;4-6,8H,7,9H2,1-3H3,(H,18,21);3-9,11H,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3;2-6H,13H2,1H3;4-5H,3H2,1-2H3/b;;;;8-6+;;
InChIKeyARMOBZKDTZTOQM-CTWASESMSA-N
MW1856.00 g/mol
LogP16.76
Rot. Bonds24

About butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine

butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 157207249) has the molecular formula C98H108F6N12O18 and a molecular weight of 1856.00 g/mol. Its IUPAC name is butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Namebutan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID157207249
Molecular FormulaC98H108F6N12O18
Molecular Weight1856.00 g/mol
Exact Mass1854.78
IUPAC Namebutan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C)OC(=O)NCc1noc(C2=CCc3ncccc32)n1.CC(N)c1ccc(C(F)(F)F)cc1.CC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)NCc2noc(C3=CCc4ncccc43)n2)c1=O.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(C(C)c2ccc(C)cc2)c1=O.Cc1ccc(C(C)n2cccc(C(=O)O)c2=O)cc1
InChIInChI=1S/C26H20F3N5O3.C17H19NO3.C16H18N4O3.C15H15NO3.C11H16O5.C9H10F3N.C4H10O/c1-15(16-6-8-17(9-7-16)26(27,28)29)34-13-3-5-20(25(34)36)23(35)31-14-22-32-24(37-33-22)19-10-11-21-18(19)4-2-12-30-21;1-4-21-17(20)15-6-5-11-18(16(15)19)13(3)14-9-7-12(2)8-10-14;1-16(2,3)22-15(21)18-9-13-19-14(23-20-13)11-6-7-12-10(11)5-4-8-17-12;1-10-5-7-12(8-6-10)11(2)16-9-3-4-13(14(16)17)15(18)19;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-3-4(2)5/h2-10,12-13,15H,11,14H2,1H3,(H,31,35);5-11,13H,4H2,1-3H3;4-6,8H,7,9H2,1-3H3,(H,18,21);3-9,11H,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3;2-6H,13H2,1H3;4-5H,3H2,1-2H3/b;;;;8-6+;;
InChIKeyARMOBZKDTZTOQM-CTWASESMSA-N
XLogP16.76
TPSA408.73 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001856.00
LogP ≤ 516.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 157264274
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 50742305
tert-butyl N-[[4-[[(2-methylpyridine-3-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 142274095
tert-butyl N-[[5-[difluoro-(5-methyl-2-pyridinyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 167968256
tert-butyl N-[[5-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 146135327
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
CID 67640743
4-ethoxy-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53003527
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methylamino]cyclohexene-1-carboxylic acid
CID 155453686
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
CID 12017234
2-bromo-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 3903910
2-ethoxy-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755930

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine (CID 157207249) is butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine is CC(C)(C)OC(=O)NCc1noc(C2=CCc3ncccc32)n1.CC(N)c1ccc(C(F)(F)F)cc1.CC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)NCc2noc(C3=CCc4ncccc43)n2)c1=O.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(C(C)c2ccc(C)cc2)c1=O.Cc1ccc(C(C)n2cccc(C(=O)O)c2=O)cc1.
What is the InChIKey of butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ARMOBZKDTZTOQM-CTWASESMSA-N. The full InChI is InChI=1S/C26H20F3N5O3.C17H19NO3.C16H18N4O3.C15H15NO3.C11H16O5.C9H10F3N.C4H10O/c1-15(16-6-8-17(9-7-16)26(27,28)29)34-13-3-5-20(25(34)36)23(35)31-14-22-32-24(37-33-22)19-10-11-21-18(19)4-2-12-30-21;1-4-21-17(20)15-6-5-11-18(16(15)19)13(3)14-9-7-12(2)8-10-14;1-16(2,3)22-15(21)18-9-13-19-14(23-20-13)11-6-7-12-10(11)5-4-8-17-12;1-10-5-7-12(8-6-10)11(2)16-9-3-4-13(14(16)17)15(18)19;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-3-4(2)5/h2-10,12-13,15H,11,14H2,1H3,(H,31,35);5-11,13H,4H2,1-3H3;4-6,8H,7,9H2,1-3H3,(H,18,21);3-9,11H,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3;2-6H,13H2,1H3;4-5H,3H2,1-2H3/b;;;;8-6+;;.
What are the key properties of butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine?
butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 1856.00 g/mol, XLogP of 16.76, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylate;1-[1-(4-methylphenyl)ethyl]-2-oxopyridine-3-carboxylic acid;1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 157207249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).