4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C33H38ClF2N5O3 — CID 54253027

IUPAC4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C33H38ClF2N5O3/c1-23-19-41(24(2)18-40(23)20-25-7-10-28(35)11-8-25)32(42)22-44-31-12-9-27(34)17-26(31)21-38-13-15-39(16-14-38)33(43)37-30-6-4-3-5-29(30)36/h3-12,17,23-24H,13-16,18-22H2,1-2H3,(H,37,43)/t23-,24+/m0/s1
InChIKeyQYCCZNUUPIATOP-BJKOFHAPSA-N
MW626.15 g/mol
LogP5.47
Rot. Bonds8

About 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 54253027) has the molecular formula C33H38ClF2N5O3 and a molecular weight of 626.15 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID54253027
Molecular FormulaC33H38ClF2N5O3
Molecular Weight626.15 g/mol
Exact Mass625.26
IUPAC Name4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C33H38ClF2N5O3/c1-23-19-41(24(2)18-40(23)20-25-7-10-28(35)11-8-25)32(42)22-44-31-12-9-27(34)17-26(31)21-38-13-15-39(16-14-38)33(43)37-30-6-4-3-5-29(30)36/h3-12,17,23-24H,13-16,18-22H2,1-2H3,(H,37,43)/t23-,24+/m0/s1
InChIKeyQYCCZNUUPIATOP-BJKOFHAPSA-N
XLogP5.47
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.15
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 22264622
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078
2-[2-[[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-4-chlorophenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 87695419
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996843
N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
CID 59111304
2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide
CID 69296954
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
CID 69104859

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 54253027) is 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is QYCCZNUUPIATOP-BJKOFHAPSA-N. The full InChI is InChI=1S/C33H38ClF2N5O3/c1-23-19-41(24(2)18-40(23)20-25-7-10-28(35)11-8-25)32(42)22-44-31-12-9-27(34)17-26(31)21-38-13-15-39(16-14-38)33(43)37-30-6-4-3-5-29(30)36/h3-12,17,23-24H,13-16,18-22H2,1-2H3,(H,37,43)/t23-,24+/m0/s1.
What are the key properties of 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 626.15 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 54253027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).