tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

C33H42F3N7O5 — CID 77179949

About tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 77179949) has the molecular formula C33H42F3N7O5 and a molecular weight of 673.74 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 77179949
• Molecular Formula: C33H42F3N7O5
• Molecular Weight: 673.74 g/mol
• Exact Mass: 673.32
• IUPAC Name: tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: CC(Oc1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)c(F)cc3F)C2)nc1)C1CCN(c2nc(C(C)(O)C3CC3)no2)CC1
• InChI: InChI=1S/C33H42F3N7O5/c1-18(19-8-10-42(11-9-19)30-40-28(41-48-30)33(5,45)20-6-7-20)46-21-14-37-29(38-15-21)43-16-23(22-12-25(35)26(36)13-24(22)34)27(17-43)39-31(44)47-32(2,3)4/h12-15,18-20,23,27,45H,6-11,16-17H2,1-5H3,(H,39,44)
• InChIKey: AVGDLPFYYFQVSD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 138.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (CID 77179949) is tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is CC(Oc1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)c(F)cc3F)C2)nc1)C1CCN(c2nc(C(C)(O)C3CC3)no2)CC1.

What is the InChIKey of tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The InChIKey is AVGDLPFYYFQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N7O5/c1-18(19-8-10-42(11-9-19)30-40-28(41-48-30)33(5,45)20-6-7-20)46-21-14-37-29(38-15-21)43-16-23(22-12-25(35)26(36)13-24(22)34)27(17-43)39-31(44)47-32(2,3)4/h12-15,18-20,23,27,45H,6-11,16-17H2,1-5H3,(H,39,44).

What are the key properties of tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 673.74 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 77179949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).