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

C28H26Cl3N3O3 — CID 98424401

IUPAC4-chloro-N-[(2R)-1-[(3R)-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)cc2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H26Cl3N3O3/c1-18-17-33(13-14-34(18)27(36)23-12-11-22(30)16-24(23)31)28(37)25(15-19-5-3-2-4-6-19)32-26(35)20-7-9-21(29)10-8-20/h2-12,16,18,25H,13-15,17H2,1H3,(H,32,35)/t18-,25-/m1/s1
InChIKeySFWCYRMZCYSKQW-IQGLISFBSA-N
MW558.89 g/mol
LogP5.36
Rot. Bonds6

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

4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 98424401) has the molecular formula C28H26Cl3N3O3 and a molecular weight of 558.89 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID98424401
Molecular FormulaC28H26Cl3N3O3
Molecular Weight558.89 g/mol
Exact Mass557.10
IUPAC Name4-chloro-N-[(2R)-1-[(3R)-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)cc2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H26Cl3N3O3/c1-18-17-33(13-14-34(18)27(36)23-12-11-22(30)16-24(23)31)28(37)25(15-19-5-3-2-4-6-19)32-26(35)20-7-9-21(29)10-8-20/h2-12,16,18,25H,13-15,17H2,1H3,(H,32,35)/t18-,25-/m1/s1
InChIKeySFWCYRMZCYSKQW-IQGLISFBSA-N
XLogP5.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707474
3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98424390
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-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-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
4-fluoro-N-[1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707402
4-chloro-N-[1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)-3-phenylpropan-2-yl]benzamide
CID 56571003
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 46445403

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 98424401) is 4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-[(3R)-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)cc2)CCN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is SFWCYRMZCYSKQW-IQGLISFBSA-N. The full InChI is InChI=1S/C28H26Cl3N3O3/c1-18-17-33(13-14-34(18)27(36)23-12-11-22(30)16-24(23)31)28(37)25(15-19-5-3-2-4-6-19)32-26(35)20-7-9-21(29)10-8-20/h2-12,16,18,25H,13-15,17H2,1H3,(H,32,35)/t18-,25-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 558.89 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 98424401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).