methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate

C19H26Cl2FN3O3 — CID 154572905

IUPACmethyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate
SMILESCCN(CCF)C[C@@H]1CN(C(=O)OC)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H26Cl2FN3O3/c1-3-23(7-6-22)12-15-13-24(19(27)28-2)8-9-25(15)18(26)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,3,6-9,11-13H2,1-2H3/t15-/m1/s1
InChIKeyHYCNKKWUFLJJNW-OAHLLOKOSA-N
MW434.34 g/mol
LogP3.11
Rot. Bonds7

About methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate

methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate (PubChem CID 154572905) has the molecular formula C19H26Cl2FN3O3 and a molecular weight of 434.34 g/mol. Its IUPAC name is methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate
PubChem CID154572905
Molecular FormulaC19H26Cl2FN3O3
Molecular Weight434.34 g/mol
Exact Mass433.13
IUPAC Namemethyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate
SMILESCCN(CCF)C[C@@H]1CN(C(=O)OC)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H26Cl2FN3O3/c1-3-23(7-6-22)12-15-13-24(19(27)28-2)8-9-25(15)18(26)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,3,6-9,11-13H2,1-2H3/t15-/m1/s1
InChIKeyHYCNKKWUFLJJNW-OAHLLOKOSA-N
XLogP3.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate (CID 154572905) is methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate is CCN(CCF)C[C@@H]1CN(C(=O)OC)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate?
The InChIKey is HYCNKKWUFLJJNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26Cl2FN3O3/c1-3-23(7-6-22)12-15-13-24(19(27)28-2)8-9-25(15)18(26)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,3,6-9,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate?
methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate has a molecular weight of 434.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[ethyl(2-fluoroethyl)amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 154572905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).