(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

C36H47ClFN5O2 — CID 176882405

IUPAC(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(N(C)C)c3)CC2)CC1
InChIInChI=1S/C36H47ClFN5O2/c1-4-45-34-10-6-9-33(38)32(34)25-42-19-21-43(22-20-42)36(44)35(39)26-13-16-41(17-14-26)18-15-28-23-29(37)11-12-31(28)27-7-5-8-30(24-27)40(2)3/h5-12,23-24,26,35H,4,13-22,25,39H2,1-3H3/t35-/m1/s1
InChIKeyCHFVHDYOXJBAPM-PGUFJCEWSA-N
MW636.26 g/mol
LogP5.54
Rot. Bonds11

About (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 176882405) has the molecular formula C36H47ClFN5O2 and a molecular weight of 636.26 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID176882405
Molecular FormulaC36H47ClFN5O2
Molecular Weight636.26 g/mol
Exact Mass635.34
IUPAC Name(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(N(C)C)c3)CC2)CC1
InChIInChI=1S/C36H47ClFN5O2/c1-4-45-34-10-6-9-33(38)32(34)25-42-19-21-43(22-20-42)36(44)35(39)26-13-16-41(17-14-26)18-15-28-23-29(37)11-12-31(28)27-7-5-8-30(24-27)40(2)3/h5-12,23-24,26,35H,4,13-22,25,39H2,1-3H3/t35-/m1/s1
InChIKeyCHFVHDYOXJBAPM-PGUFJCEWSA-N
XLogP5.54
TPSA65.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.26
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 176882405) is (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(N(C)C)c3)CC2)CC1.
What is the InChIKey of (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is CHFVHDYOXJBAPM-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H47ClFN5O2/c1-4-45-34-10-6-9-33(38)32(34)25-42-19-21-43(22-20-42)36(44)35(39)26-13-16-41(17-14-26)18-15-28-23-29(37)11-12-31(28)27-7-5-8-30(24-27)40(2)3/h5-12,23-24,26,35H,4,13-22,25,39H2,1-3H3/t35-/m1/s1.
What are the key properties of (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 636.26 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(dimethylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176882405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).