2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

C27H32Cl4N4O2 — CID 127054364

IUPAC2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@@H](CCN2CCCCC2)N1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H32Cl4N4O2/c28-19-4-5-23(24(31)15-19)26(36)32-16-22-6-11-35(17-18-12-20(29)14-21(30)13-18)27(37)25(33-22)7-10-34-8-2-1-3-9-34/h4-5,12-15,22,25,33H,1-3,6-11,16-17H2,(H,32,36)/t22-,25-/m1/s1
InChIKeyGCHGWDJQXOJJAP-RCZVLFRGSA-N
MW586.39 g/mol
LogP5.67
Rot. Bonds8

About 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 127054364) has the molecular formula C27H32Cl4N4O2 and a molecular weight of 586.39 g/mol. Its IUPAC name is 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID127054364
Molecular FormulaC27H32Cl4N4O2
Molecular Weight586.39 g/mol
Exact Mass584.13
IUPAC Name2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@@H](CCN2CCCCC2)N1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H32Cl4N4O2/c28-19-4-5-23(24(31)15-19)26(36)32-16-22-6-11-35(17-18-12-20(29)14-21(30)13-18)27(37)25(33-22)7-10-34-8-2-1-3-9-34/h4-5,12-15,22,25,33H,1-3,6-11,16-17H2,(H,32,36)/t22-,25-/m1/s1
InChIKeyGCHGWDJQXOJJAP-RCZVLFRGSA-N
XLogP5.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.39
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide with MolForge

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Related Compounds

N-(1-benzyl-4-piperidinyl)-2,4-dichlorobenzamide
CID 1069892
4-chloro-N-[1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]benzenecarboxamide
CID 3554910
2,4-dichloro-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]benzamide
CID 2468467
3-chloro-N-[3-(4-{3-[(3-chlorobenzoyl)amino]propyl}-1-piperazinyl)propyl]benzamide
CID 4341864
1-[3-(4-Chlorobenzoyl)propyl]-4-benzamidopiperidine
CID 10271391
1-[(R)-2-(3,4-Dichloro-phenyl)-4-(3,5-dimethyl-benzoyl)-piperazin-1-yl]-2-(piperidin-4-ylamino)-ethanone
CID 18393120
(R)-N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)benzamide
CID 24758044
N-({1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl}methyl)-3,5-dichlorobenzamide
CID 25130556
N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-4-methyl-1-oxopentan-2-yl)benzamide
CID 57888652
N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)benzamide
CID 57888953
N-((2R,3R)-1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxopentan-2-yl)benzamide
CID 57889478
N-(1-(4-(4-chlorophenyl)piperidin-1-yl)-1-oxopentan-2-yl)benzamide
CID 57889591

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 127054364) is 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is O=C(NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@@H](CCN2CCCCC2)N1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is GCHGWDJQXOJJAP-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H32Cl4N4O2/c28-19-4-5-23(24(31)15-19)26(36)32-16-22-6-11-35(17-18-12-20(29)14-21(30)13-18)27(37)25(33-22)7-10-34-8-2-1-3-9-34/h4-5,12-15,22,25,33H,1-3,6-11,16-17H2,(H,32,36)/t22-,25-/m1/s1.
What are the key properties of 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 586.39 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 127054364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).