tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

C31H38F4N8O4 — CID 144535390

About tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 144535390) has the molecular formula C31H38F4N8O4 and a molecular weight of 662.69 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 144535390
• Molecular Formula: C31H38F4N8O4
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.30
• IUPAC Name: tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
• SMILES: CCN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(C)c(F)cc3F)C2)nc1)C1CCN(c2nc(C(F)F)no2)CC1
• InChI: InChI=1S/C31H38F4N8O4/c1-6-43(19-7-9-41(10-8-19)29-39-26(25(34)35)40-47-29)27(44)18-13-36-28(37-14-18)42-15-21(20-11-17(2)22(32)12-23(20)33)24(16-42)38-30(45)46-31(3,4)5/h11-14,19,21,24-25H,6-10,15-16H2,1-5H3,(H,38,45)/t21-,24+/m1/s1
• InChIKey: OPRSIZAQZNIXFD-QPPBQGQZSA-N
• XLogP: 5.01
• TPSA: 129.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	5.01
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-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (CID 144535390) is tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is CCN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(C)c(F)cc3F)C2)nc1)C1CCN(c2nc(C(F)F)no2)CC1.

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

The InChIKey is OPRSIZAQZNIXFD-QPPBQGQZSA-N. The full InChI is InChI=1S/C31H38F4N8O4/c1-6-43(19-7-9-41(10-8-19)29-39-26(25(34)35)40-47-29)27(44)18-13-36-28(37-14-18)42-15-21(20-11-17(2)22(32)12-23(20)33)24(16-42)38-30(45)46-31(3,4)5/h11-14,19,21,24-25H,6-10,15-16H2,1-5H3,(H,38,45)/t21-,24+/m1/s1.

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

tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 662.69 g/mol, XLogP of 5.01, 8 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-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 144535390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).