tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

C30H35F5N8O4 — CID 144535322

About tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 144535322) has the molecular formula C30H35F5N8O4 and a molecular weight of 666.65 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 144535322
• Molecular Formula: C30H35F5N8O4
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.27
• IUPAC Name: tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: CN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(c2nc(C(C)(F)F)no2)CC1F
• InChI: InChI=1S/C30H35F5N8O4/c1-29(2,3)46-28(45)38-22-15-43(13-19(22)18-10-17(31)6-7-20(18)32)26-36-11-16(12-37-26)24(44)41(5)23-8-9-42(14-21(23)33)27-39-25(40-47-27)30(4,34)35/h6-7,10-12,19,21-23H,8-9,13-15H2,1-5H3,(H,38,45)/t19-,21?,22+,23?/m1/s1
• InChIKey: IGPWDDXKHUMYHA-DNJQPREOSA-N
• XLogP: 4.44
• TPSA: 129.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 144535322) is tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is CN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(c2nc(C(C)(F)F)no2)CC1F.

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

The InChIKey is IGPWDDXKHUMYHA-DNJQPREOSA-N. The full InChI is InChI=1S/C30H35F5N8O4/c1-29(2,3)46-28(45)38-22-15-43(13-19(22)18-10-17(31)6-7-20(18)32)26-36-11-16(12-37-26)24(44)41(5)23-8-9-42(14-21(23)33)27-39-25(40-47-27)30(4,34)35/h6-7,10-12,19,21-23H,8-9,13-15H2,1-5H3,(H,38,45)/t19-,21?,22+,23?/m1/s1.

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

tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 666.65 g/mol, XLogP of 4.44, 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-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 144535322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).