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

C31H40F3N7O5 — CID 123998644

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

tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 123998644) has the molecular formula C31H40F3N7O5 and a molecular weight of 647.70 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 123998644
• Molecular Formula: C31H40F3N7O5
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.30
• IUPAC Name: tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: CO[C@@H]1CN(c2nc(C(C)C)no2)CC[C@@H]1COc1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)c(F)cc3F)C2)nc1
• InChI: InChI=1S/C31H40F3N7O5/c1-17(2)27-38-29(46-39-27)40-8-7-18(26(15-40)43-6)16-44-19-11-35-28(36-12-19)41-13-21(20-9-23(33)24(34)10-22(20)32)25(14-41)37-30(42)45-31(3,4)5/h9-12,17-18,21,25-26H,7-8,13-16H2,1-6H3,(H,37,42)/t18-,21-,25+,26-/m1/s1
• InChIKey: RWIIEJFWLMMZHW-DCNFIHAJSA-N
• XLogP: 4.82
• TPSA: 127.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
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-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (CID 123998644) is tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]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-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is CO[C@@H]1CN(c2nc(C(C)C)no2)CC[C@@H]1COc1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)c(F)cc3F)C2)nc1.

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

The InChIKey is RWIIEJFWLMMZHW-DCNFIHAJSA-N. The full InChI is InChI=1S/C31H40F3N7O5/c1-17(2)27-38-29(46-39-27)40-8-7-18(26(15-40)43-6)16-44-19-11-35-28(36-12-19)41-13-21(20-9-23(33)24(34)10-22(20)32)25(14-41)37-30(42)45-31(3,4)5/h9-12,17-18,21,25-26H,7-8,13-16H2,1-6H3,(H,37,42)/t18-,21-,25+,26-/m1/s1.

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

tert-butyl N-[(3R,4S)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 647.70 g/mol, XLogP of 4.82, 9 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)-1-[5-[[(3S,4R)-3-methoxy-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123998644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).