[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C35H44ClFN4O2 — CID 71223820

About [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 71223820) has the molecular formula C35H44ClFN4O2 and a molecular weight of 607.21 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• PubChem CID: 71223820
• Molecular Formula: C35H44ClFN4O2
• Molecular Weight: 607.21 g/mol
• Exact Mass: 606.31
• IUPAC Name: [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• SMILES: CCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)C3C(C)(C)C3(C)C)CC2)cc1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C35H44ClFN4O2/c1-6-39(23-28-29(36)10-7-11-30(28)37)21-25-12-14-26(15-13-25)22-40-17-19-41(20-18-40)32-27(9-8-16-38-32)24-43-33(42)31-34(2,3)35(31,4)5/h7-16,31H,6,17-24H2,1-5H3
• InChIKey: MIBZKVJDUBRVIB-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 48.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.21
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 71223820) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

What is the SMILES notation for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is CCN(Cc1ccc(CN2CCN(c3ncccc3COC(=O)C3C(C)(C)C3(C)C)CC2)cc1)Cc1c(F)cccc1Cl.

What is the InChIKey of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The InChIKey is MIBZKVJDUBRVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClFN4O2/c1-6-39(23-28-29(36)10-7-11-30(28)37)21-25-12-14-26(15-13-25)22-40-17-19-41(20-18-40)32-27(9-8-16-38-32)24-43-33(42)31-34(2,3)35(31,4)5/h7-16,31H,6,17-24H2,1-5H3.

What are the key properties of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 607.21 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 71223820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).