tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

C30H37F3N8O4 — CID 71276150

About tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 71276150) has the molecular formula C30H37F3N8O4 and a molecular weight of 630.67 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 71276150
• Molecular Formula: C30H37F3N8O4
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.29
• IUPAC Name: tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: CCc1noc(N2CCC(N(C)C(=O)c3cnc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](c5cc(F)c(F)cc5F)C4)nc3)CC2)n1
• InChI: InChI=1S/C30H37F3N8O4/c1-6-25-37-28(45-38-25)40-9-7-18(8-10-40)39(5)26(42)17-13-34-27(35-14-17)41-15-20(19-11-22(32)23(33)12-21(19)31)24(16-41)36-29(43)44-30(2,3)4/h11-14,18,20,24H,6-10,15-16H2,1-5H3,(H,36,43)/t20-,24+/m1/s1
• InChIKey: KAFXEWDQMXAELN-YKSBVNFPSA-N
• XLogP: 4.08
• TPSA: 129.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (CID 71276150) is tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is CCc1noc(N2CCC(N(C)C(=O)c3cnc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](c5cc(F)c(F)cc5F)C4)nc3)CC2)n1.

What is the InChIKey of tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The InChIKey is KAFXEWDQMXAELN-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H37F3N8O4/c1-6-25-37-28(45-38-25)40-9-7-18(8-10-40)39(5)26(42)17-13-34-27(35-14-17)41-15-20(19-11-22(32)23(33)12-21(19)31)24(16-41)36-29(43)44-30(2,3)4/h11-14,18,20,24H,6-10,15-16H2,1-5H3,(H,36,43)/t20-,24+/m1/s1.

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

tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 630.67 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71276150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).