3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide

C28H25Cl4N3O3 — CID 98424390

IUPAC3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESC[C@H]1CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H25Cl4N3O3/c1-17-16-34(11-12-35(17)27(37)21-9-8-20(29)15-23(21)31)28(38)25(13-18-5-3-2-4-6-18)33-26(36)19-7-10-22(30)24(32)14-19/h2-10,14-15,17,25H,11-13,16H2,1H3,(H,33,36)/t17-,25+/m0/s1
InChIKeyFRNUGFXZFZJTIW-SSOJOUAXSA-N
MW593.34 g/mol
LogP6.01
Rot. Bonds6

About 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide

3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 98424390) has the molecular formula C28H25Cl4N3O3 and a molecular weight of 593.34 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID98424390
Molecular FormulaC28H25Cl4N3O3
Molecular Weight593.34 g/mol
Exact Mass591.07
IUPAC Name3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESC[C@H]1CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H25Cl4N3O3/c1-17-16-34(11-12-35(17)27(37)21-9-8-20(29)15-23(21)31)28(38)25(13-18-5-3-2-4-6-18)33-26(36)19-7-10-22(30)24(32)14-19/h2-10,14-15,17,25H,11-13,16H2,1H3,(H,33,36)/t17-,25+/m0/s1
InChIKeyFRNUGFXZFZJTIW-SSOJOUAXSA-N
XLogP6.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.34
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide 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

4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98424401
N-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707474
1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 42707478
4-chloro-N-[1-(3-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119578681
4-fluoro-N-[1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707402
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 46445403
4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98773849
4-chloro-N-[(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 51863777
4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide
CID 98399877

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 98424390) is 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is C[C@H]1CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is FRNUGFXZFZJTIW-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H25Cl4N3O3/c1-17-16-34(11-12-35(17)27(37)21-9-8-20(29)15-23(21)31)28(38)25(13-18-5-3-2-4-6-18)33-26(36)19-7-10-22(30)24(32)14-19/h2-10,14-15,17,25H,11-13,16H2,1H3,(H,33,36)/t17-,25+/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?
3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 593.34 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 98424390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).