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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine

C94H100F6N12O18 — CID 161405226

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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine

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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 161405226) has the molecular formula C94H100F6N12O18 and a molecular weight of 1799.89 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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

• Compound Name: 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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine
• PubChem CID: 161405226
• Molecular Formula: C94H100F6N12O18
• Molecular Weight: 1799.89 g/mol
• Exact Mass: 1798.72
• IUPAC Name: 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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine
• SMILES: CC(C)(C)OC(=O)NCc1noc(C2=CCc3ncccc32)n1.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(Cc2ccc(C)cc2)c1=O.Cc1ccc(Cn2cccc(C(=O)O)c2=O)cc1.NCc1ccc(C(F)(F)F)cc1.O=C(NCc1noc(C2=CCc3ncccc32)n1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C25H18F3N5O3.C16H18N4O3.C16H17NO3.C14H13NO3.C11H16O5.C8H8F3N.C4H10O/c26-25(27,28)16-7-5-15(6-8-16)14-33-12-2-4-19(24(33)35)22(34)30-13-21-31-23(36-32-21)18-9-10-20-17(18)3-1-11-29-20;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;1-3-20-16(19)14-5-4-10-17(15(14)18)11-13-8-6-12(2)7-9-13;1-10-4-6-11(7-5-10)9-15-8-2-3-12(13(15)16)14(17)18;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;9-8(10,11)7-3-1-6(5-12)2-4-7;1-3-4(2)5/h1-9,11-12H,10,13-14H2,(H,30,34);4-6,8H,7,9H2,1-3H3,(H,18,21);4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,17,18);6-8H,4-5H2,1-3H3;1-4H,5,12H2;4-5H,3H2,1-2H3/b;;;;8-6+
• InChIKey: VUTCYQYSBAEBAZ-CTWASESMSA-N
• XLogP: 14.51
• TPSA: 408.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.89
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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'}

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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine?

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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine (CID 161405226) 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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine.

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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine?

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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine is CC(C)(C)OC(=O)NCc1noc(C2=CCc3ncccc32)n1.CCC(C)O.CCOC(=O)C(=C/C=C/OC)C(=O)OCC.CCOC(=O)c1cccn(Cc2ccc(C)cc2)c1=O.Cc1ccc(Cn2cccc(C(=O)O)c2=O)cc1.NCc1ccc(C(F)(F)F)cc1.O=C(NCc1noc(C2=CCc3ncccc32)n1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O.

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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine?

The InChIKey is VUTCYQYSBAEBAZ-CTWASESMSA-N. The full InChI is InChI=1S/C25H18F3N5O3.C16H18N4O3.C16H17NO3.C14H13NO3.C11H16O5.C8H8F3N.C4H10O/c26-25(27,28)16-7-5-15(6-8-16)14-33-12-2-4-19(24(33)35)22(34)30-13-21-31-23(36-32-21)18-9-10-20-17(18)3-1-11-29-20;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;1-3-20-16(19)14-5-4-10-17(15(14)18)11-13-8-6-12(2)7-9-13;1-10-4-6-11(7-5-10)9-15-8-2-3-12(13(15)16)14(17)18;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;9-8(10,11)7-3-1-6(5-12)2-4-7;1-3-4(2)5/h1-9,11-12H,10,13-14H2,(H,30,34);4-6,8H,7,9H2,1-3H3,(H,18,21);4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,17,18);6-8H,4-5H2,1-3H3;1-4H,5,12H2;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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine?

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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 1799.89 g/mol, XLogP of 14.51, 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-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 161405226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).