N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride

C29H37Cl3N4O3 — CID 68932408

IUPACN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride
SMILESCN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C29H36Cl2N4O3.ClH/c1-33(28(36)20-2-5-23(6-3-20)34-14-16-38-17-15-34)27-10-13-35(29(37)21-8-11-32-12-9-21)19-24(27)22-4-7-25(30)26(31)18-22;/h2-7,18,21,24,27,32H,8-17,19H2,1H3;1H/t24-,27+;/m0./s1
InChIKeyONUDYGURIBBVNH-LHIMUUITSA-N
MW596.00 g/mol
LogP4.71
Rot. Bonds5

About N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride

N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride (PubChem CID 68932408) has the molecular formula C29H37Cl3N4O3 and a molecular weight of 596.00 g/mol. Its IUPAC name is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride
PubChem CID68932408
Molecular FormulaC29H37Cl3N4O3
Molecular Weight596.00 g/mol
Exact Mass594.19
IUPAC NameN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride
SMILESCN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C29H36Cl2N4O3.ClH/c1-33(28(36)20-2-5-23(6-3-20)34-14-16-38-17-15-34)27-10-13-35(29(37)21-8-11-32-12-9-21)19-24(27)22-4-7-25(30)26(31)18-22;/h2-7,18,21,24,27,32H,8-17,19H2,1H3;1H/t24-,27+;/m0./s1
InChIKeyONUDYGURIBBVNH-LHIMUUITSA-N
XLogP4.71
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.00
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride?
The IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride (CID 68932408) is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride?
The canonical SMILES for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride is CN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride?
The InChIKey is ONUDYGURIBBVNH-LHIMUUITSA-N. The full InChI is InChI=1S/C29H36Cl2N4O3.ClH/c1-33(28(36)20-2-5-23(6-3-20)34-14-16-38-17-15-34)27-10-13-35(29(37)21-8-11-32-12-9-21)19-24(27)22-4-7-25(30)26(31)18-22;/h2-7,18,21,24,27,32H,8-17,19H2,1H3;1H/t24-,27+;/m0./s1.
What are the key properties of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride?
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride has a molecular weight of 596.00 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 68932408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).