butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

C33H41F4N7O5 — CID 175842491

About butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 175842491) has the molecular formula C33H41F4N7O5 and a molecular weight of 691.73 g/mol. Its IUPAC name is butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175842491
• Molecular Formula: C33H41F4N7O5
• Molecular Weight: 691.73 g/mol
• Exact Mass: 691.31
• IUPAC Name: butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CC[C@H](F)[C@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccn(C(C)(C)COC)c4)n2)n3CC(F)(F)F)C1
• InChI: InChI=1S/C33H41F4N7O5/c1-5-6-14-48-31(46)42-12-11-23(34)25(18-42)39-24-8-7-9-26-22(24)15-27(44(26)19-33(35,36)37)29-40-28(49-41-29)16-38-30(45)21-10-13-43(17-21)32(2,3)20-47-4/h7-10,13,15,17,23,25,39H,5-6,11-12,14,16,18-20H2,1-4H3,(H,38,45)/t23-,25+/m0/s1
• InChIKey: KLMQWPHNEPLTPB-UKILVPOCSA-N
• XLogP: 6.13
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.73
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (CID 175842491) is butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is CCCCOC(=O)N1CC[C@H](F)[C@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccn(C(C)(C)COC)c4)n2)n3CC(F)(F)F)C1.

What is the InChIKey of butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is KLMQWPHNEPLTPB-UKILVPOCSA-N. The full InChI is InChI=1S/C33H41F4N7O5/c1-5-6-14-48-31(46)42-12-11-23(34)25(18-42)39-24-8-7-9-26-22(24)15-27(44(26)19-33(35,36)37)29-40-28(49-41-29)16-38-30(45)21-10-13-43(17-21)32(2,3)20-47-4/h7-10,13,15,17,23,25,39H,5-6,11-12,14,16,18-20H2,1-4H3,(H,38,45)/t23-,25+/m0/s1.

What are the key properties of butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?

butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 691.73 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175842491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).