tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C33H43FN8O5 — CID 144535392

About tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 144535392) has the molecular formula C33H43FN8O5 and a molecular weight of 650.76 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 144535392
• Molecular Formula: C33H43FN8O5
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.33
• IUPAC Name: tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
• SMILES: Cc1ccc(F)c([C@H]2CN(c3ncc(C(=O)N(C)C4CCN(c5nc([C@@H]6CCCO6)no5)CC4)cn3)C[C@@H]2NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H43FN8O5/c1-20-8-9-25(34)23(15-20)24-18-42(19-26(24)37-32(44)46-33(2,3)4)30-35-16-21(17-36-30)29(43)40(5)22-10-12-41(13-11-22)31-38-28(39-47-31)27-7-6-14-45-27/h8-9,15-17,22,24,26-27H,6-7,10-14,18-19H2,1-5H3,(H,37,44)/t24-,26+,27+/m1/s1
• InChIKey: JOAKCDGBJQPDSY-STXQHDJLSA-N
• XLogP: 4.40
• TPSA: 139.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 144535392) is tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is Cc1ccc(F)c([C@H]2CN(c3ncc(C(=O)N(C)C4CCN(c5nc([C@@H]6CCCO6)no5)CC4)cn3)C[C@@H]2NC(=O)OC(C)(C)C)c1.

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

The InChIKey is JOAKCDGBJQPDSY-STXQHDJLSA-N. The full InChI is InChI=1S/C33H43FN8O5/c1-20-8-9-25(34)23(15-20)24-18-42(19-26(24)37-32(44)46-33(2,3)4)30-35-16-21(17-36-30)29(43)40(5)22-10-12-41(13-11-22)31-38-28(39-47-31)27-7-6-14-45-27/h8-9,15-17,22,24,26-27H,6-7,10-14,18-19H2,1-5H3,(H,37,44)/t24-,26+,27+/m1/s1.

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

tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 650.76 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 144535392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).