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

C29H40F3N5O5S — CID 123356918

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

tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 123356918) has the molecular formula C29H40F3N5O5S and a molecular weight of 627.73 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 123356918
• Molecular Formula: C29H40F3N5O5S
• Molecular Weight: 627.73 g/mol
• Exact Mass: 627.27
• IUPAC Name: tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: CC(C)S(=O)(=O)N1CCC([C@H](C)Oc2cnc(N3C[C@H](NC(=O)OC(C)(C)C)[C@@H](c4cc(F)c(F)cc4F)C3)nc2)CC1
• InChI: InChI=1S/C29H40F3N5O5S/c1-17(2)43(39,40)37-9-7-19(8-10-37)18(3)41-20-13-33-27(34-14-20)36-15-22(21-11-24(31)25(32)12-23(21)30)26(16-36)35-28(38)42-29(4,5)6/h11-14,17-19,22,26H,7-10,15-16H2,1-6H3,(H,35,38)/t18-,22+,26-/m0/s1
• InChIKey: XCDQHXPVUHZFPG-MNDLBQGCSA-N
• XLogP: 4.61
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (CID 123356918) is tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]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-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)S(=O)(=O)N1CCC([C@H](C)Oc2cnc(N3C[C@H](NC(=O)OC(C)(C)C)[C@@H](c4cc(F)c(F)cc4F)C3)nc2)CC1.

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

The InChIKey is XCDQHXPVUHZFPG-MNDLBQGCSA-N. The full InChI is InChI=1S/C29H40F3N5O5S/c1-17(2)43(39,40)37-9-7-19(8-10-37)18(3)41-20-13-33-27(34-14-20)36-15-22(21-11-24(31)25(32)12-23(21)30)26(16-36)35-28(38)42-29(4,5)6/h11-14,17-19,22,26H,7-10,15-16H2,1-6H3,(H,35,38)/t18-,22+,26-/m0/s1.

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

tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 627.73 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123356918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).