tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

C33H45BrClFN4O4 — CID 177236885

About tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177236885) has the molecular formula C33H45BrClFN4O4 and a molecular weight of 696.10 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 177236885
• Molecular Formula: C33H45BrClFN4O4
• Molecular Weight: 696.10 g/mol
• Exact Mass: 694.23
• IUPAC Name: tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C2CCN(CCc3cc(Cl)ccc3Br)CC2)CC1
• InChI: InChI=1S/C33H45BrClFN4O4/c1-5-43-29-8-6-7-28(36)26(29)22-39-17-19-40(20-18-39)31(41)30(37-32(42)44-33(2,3)4)23-11-14-38(15-12-23)16-13-24-21-25(35)9-10-27(24)34/h6-10,21,23,30H,5,11-20,22H2,1-4H3,(H,37,42)/t30-/m1/s1
• InChIKey: ZZKSCIKMSDLCQD-SSEXGKCCSA-N
• XLogP: 6.13
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.10
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177236885) is tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C2CCN(CCc3cc(Cl)ccc3Br)CC2)CC1.

What is the InChIKey of tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is ZZKSCIKMSDLCQD-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H45BrClFN4O4/c1-5-43-29-8-6-7-28(36)26(29)22-39-17-19-40(20-18-39)31(41)30(37-32(42)44-33(2,3)4)23-11-14-38(15-12-23)16-13-24-21-25(35)9-10-27(24)34/h6-10,21,23,30H,5,11-20,22H2,1-4H3,(H,37,42)/t30-/m1/s1.

What are the key properties of tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 696.10 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177236885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).