tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate

C33H40F4N2O4 — CID 141462950

About tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate

tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 141462950) has the molecular formula C33H40F4N2O4 and a molecular weight of 604.69 g/mol. Its IUPAC name is tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 141462950
• Molecular Formula: C33H40F4N2O4
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.29
• IUPAC Name: tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1(CN2CCC(COc3ccccc3F)(CN(F)C(=O)C(F)(F)[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1
• InChI: InChI=1S/C33H40F4N2O4/c1-30(2,3)43-29(41)32(13-14-32)21-38-17-15-31(16-18-38,22-42-27-12-8-7-11-26(27)34)20-39(37)28(40)33(35,36)25-19-24(25)23-9-5-4-6-10-23/h4-12,24-25H,13-22H2,1-3H3/t24-,25-/m1/s1
• InChIKey: DQLZQBZRRMKBFM-JWQCQUIFSA-N
• XLogP: 6.56
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (CID 141462950) is tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(CN2CCC(COc3ccccc3F)(CN(F)C(=O)C(F)(F)[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1.

What is the InChIKey of tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is DQLZQBZRRMKBFM-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H40F4N2O4/c1-30(2,3)43-29(41)32(13-14-32)21-38-17-15-31(16-18-38,22-42-27-12-8-7-11-26(27)34)20-39(37)28(40)33(35,36)25-19-24(25)23-9-5-4-6-10-23/h4-12,24-25H,13-22H2,1-3H3/t24-,25-/m1/s1.

What are the key properties of tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?

tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 604.69 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 141462950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).