4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide

C27H30Cl3N3O4 — CID 68932311

IUPAC4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H30Cl3N3O4/c1-31(26(36)17-2-5-20(28)6-3-17)24-10-13-33(15-21(24)19-4-7-22(29)23(30)14-19)27(37)18-8-11-32(12-9-18)25(35)16-34/h2-7,14,18,21,24,34H,8-13,15-16H2,1H3/t21-,24+/m0/s1
InChIKeyJCJPMSLGXSUYHY-XUZZJYLKSA-N
MW566.91 g/mol
LogP4.33
Rot. Bonds5

About 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide

4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide (PubChem CID 68932311) has the molecular formula C27H30Cl3N3O4 and a molecular weight of 566.91 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
PubChem CID68932311
Molecular FormulaC27H30Cl3N3O4
Molecular Weight566.91 g/mol
Exact Mass565.13
IUPAC Name4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H30Cl3N3O4/c1-31(26(36)17-2-5-20(28)6-3-17)24-10-13-33(15-21(24)19-4-7-22(29)23(30)14-19)27(37)18-8-11-32(12-9-18)25(35)16-34/h2-7,14,18,21,24,34H,8-13,15-16H2,1H3/t21-,24+/m0/s1
InChIKeyJCJPMSLGXSUYHY-XUZZJYLKSA-N
XLogP4.33
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide (CID 68932311) is 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide?
The InChIKey is JCJPMSLGXSUYHY-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H30Cl3N3O4/c1-31(26(36)17-2-5-20(28)6-3-17)24-10-13-33(15-21(24)19-4-7-22(29)23(30)14-19)27(37)18-8-11-32(12-9-18)25(35)16-34/h2-7,14,18,21,24,34H,8-13,15-16H2,1H3/t21-,24+/m0/s1.
What are the key properties of 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide?
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide has a molecular weight of 566.91 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 68932311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).