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

C94H96F10N12O18 — CID 161194331

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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-4-(trifluoromethyl)phenyl]methanamine (PubChem CID 161194331) has the molecular formula C94H96F10N12O18 and a molecular weight of 1871.85 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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-4-(trifluoromethyl)phenyl]methanamine
• PubChem CID: 161194331
• Molecular Formula: C94H96F10N12O18
• Molecular Weight: 1871.85 g/mol
• Exact Mass: 1870.68
• 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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-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)c(F)c2)c1=O.Cc1ccc(Cn2cccc(C(=O)O)c2=O)cc1F.NCc1ccc(C(F)(F)F)c(F)c1.O=C(NCc1noc(C2=CCc3ncccc32)n1)c1cccn(Cc2ccc(C(F)(F)F)c(F)c2)c1=O
• InChI: InChI=1S/C25H17F4N5O3.C16H16FNO3.C16H18N4O3.C14H12FNO3.C11H16O5.C8H7F4N.C4H10O/c26-19-11-14(5-7-18(19)25(27,28)29)13-34-10-2-4-17(24(34)36)22(35)31-12-21-32-23(37-33-21)16-6-8-20-15(16)3-1-9-30-20;1-3-21-16(20)13-5-4-8-18(15(13)19)10-12-7-6-11(2)14(17)9-12;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;1-9-4-5-10(7-12(9)15)8-16-6-2-3-11(13(16)17)14(18)19;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;9-7-3-5(4-13)1-2-6(7)8(10,11)12;1-3-4(2)5/h1-7,9-11H,8,12-13H2,(H,31,35);4-9H,3,10H2,1-2H3;4-6,8H,7,9H2,1-3H3,(H,18,21);2-7H,8H2,1H3,(H,18,19);6-8H,4-5H2,1-3H3;1-3H,4,13H2;4-5H,3H2,1-2H3/b;;;;8-6+
• InChIKey: UUDLKIKXXDCFEL-CTWASESMSA-N
• XLogP: 15.07
• TPSA: 408.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.85
LogP ≤ 5	15.07
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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-4-(trifluoromethyl)phenyl]methanamine (CID 161194331) 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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-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)c(F)c2)c1=O.Cc1ccc(Cn2cccc(C(=O)O)c2=O)cc1F.NCc1ccc(C(F)(F)F)c(F)c1.O=C(NCc1noc(C2=CCc3ncccc32)n1)c1cccn(Cc2ccc(C(F)(F)F)c(F)c2)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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-4-(trifluoromethyl)phenyl]methanamine?

The InChIKey is UUDLKIKXXDCFEL-CTWASESMSA-N. The full InChI is InChI=1S/C25H17F4N5O3.C16H16FNO3.C16H18N4O3.C14H12FNO3.C11H16O5.C8H7F4N.C4H10O/c26-19-11-14(5-7-18(19)25(27,28)29)13-34-10-2-4-17(24(34)36)22(35)31-12-21-32-23(37-33-21)16-6-8-20-15(16)3-1-9-30-20;1-3-21-16(20)13-5-4-8-18(15(13)19)10-12-7-6-11(2)14(17)9-12;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;1-9-4-5-10(7-12(9)15)8-16-6-2-3-11(13(16)17)14(18)19;1-4-15-10(12)9(7-6-8-14-3)11(13)16-5-2;9-7-3-5(4-13)1-2-6(7)8(10,11)12;1-3-4(2)5/h1-7,9-11H,8,12-13H2,(H,31,35);4-9H,3,10H2,1-2H3;4-6,8H,7,9H2,1-3H3,(H,18,21);2-7H,8H2,1H3,(H,18,19);6-8H,4-5H2,1-3H3;1-3H,4,13H2;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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 1871.85 g/mol, XLogP of 15.07, 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]-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide;diethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;ethyl 1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylate;1-[(3-fluoro-4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid;[3-fluoro-4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 161194331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).