N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide

C37H42Cl2N4O4 — CID 68935619

IUPACN-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide
SMILESCN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H42Cl2N4O4/c1-41(36(45)26-11-14-28(15-12-26)42-19-21-47-22-20-42)34-17-18-43(24-30(34)27-13-16-31(38)32(39)23-27)37(46)29-9-5-6-10-33(29)40-35(44)25-7-3-2-4-8-25/h2-4,7-8,11-16,23,29-30,33-34H,5-6,9-10,17-22,24H2,1H3,(H,40,44)/t29-,30-,33+,34+/m0/s1
InChIKeyJQPGPVGXCHULPM-XITCCLNHSA-N
MW677.67 g/mol
LogP6.28
Rot. Bonds7

About N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide

N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide (PubChem CID 68935619) has the molecular formula C37H42Cl2N4O4 and a molecular weight of 677.67 g/mol. Its IUPAC name is N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide
PubChem CID68935619
Molecular FormulaC37H42Cl2N4O4
Molecular Weight677.67 g/mol
Exact Mass676.26
IUPAC NameN-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide
SMILESCN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H42Cl2N4O4/c1-41(36(45)26-11-14-28(15-12-26)42-19-21-47-22-20-42)34-17-18-43(24-30(34)27-13-16-31(38)32(39)23-27)37(46)29-9-5-6-10-33(29)40-35(44)25-7-3-2-4-8-25/h2-4,7-8,11-16,23,29-30,33-34H,5-6,9-10,17-22,24H2,1H3,(H,40,44)/t29-,30-,33+,34+/m0/s1
InChIKeyJQPGPVGXCHULPM-XITCCLNHSA-N
XLogP6.28
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide (CID 68935619) is N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide is CN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide?
The InChIKey is JQPGPVGXCHULPM-XITCCLNHSA-N. The full InChI is InChI=1S/C37H42Cl2N4O4/c1-41(36(45)26-11-14-28(15-12-26)42-19-21-47-22-20-42)34-17-18-43(24-30(34)27-13-16-31(38)32(39)23-27)37(46)29-9-5-6-10-33(29)40-35(44)25-7-3-2-4-8-25/h2-4,7-8,11-16,23,29-30,33-34H,5-6,9-10,17-22,24H2,1H3,(H,40,44)/t29-,30-,33+,34+/m0/s1.
What are the key properties of N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide?
N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide has a molecular weight of 677.67 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 68935619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).