tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

C35H41F3N6O3 — CID 71272025

About tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 71272025) has the molecular formula C35H41F3N6O3 and a molecular weight of 650.75 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 71272025
• Molecular Formula: C35H41F3N6O3
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.32
• IUPAC Name: tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(c2ncc(C(=O)N(C3CC3)C3CCN(Cc4ccccc4)CC3)cn2)CC1c1cc(F)c(F)cc1F
• InChI: InChI=1S/C35H41F3N6O3/c1-35(2,3)47-34(46)41-31-21-43(20-27(31)26-15-29(37)30(38)16-28(26)36)33-39-17-23(18-40-33)32(45)44(24-9-10-24)25-11-13-42(14-12-25)19-22-7-5-4-6-8-22/h4-8,15-18,24-25,27,31H,9-14,19-21H2,1-3H3,(H,41,46)
• InChIKey: BTWGQSXABUGIIK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (CID 71272025) is tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ncc(C(=O)N(C3CC3)C3CCN(Cc4ccccc4)CC3)cn2)CC1c1cc(F)c(F)cc1F.

What is the InChIKey of tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

The InChIKey is BTWGQSXABUGIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N6O3/c1-35(2,3)47-34(46)41-31-21-43(20-27(31)26-15-29(37)30(38)16-28(26)36)33-39-17-23(18-40-33)32(45)44(24-9-10-24)25-11-13-42(14-12-25)19-22-7-5-4-6-8-22/h4-8,15-18,24-25,27,31H,9-14,19-21H2,1-3H3,(H,41,46).

What are the key properties of tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 650.75 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[(1-benzylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71272025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).