4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

C29H38Cl2N6O3 — CID 46913539

IUPAC4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCN(C(=O)NCc1ccc(Cl)cc1)C1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1
InChIInChI=1S/C29H38Cl2N6O3/c1-35(28(39)32-16-17-3-5-21(30)6-4-17)22-7-9-37(10-8-22)27-23(31)25(34-36(27)2)26(38)33-24-19-11-18-12-20(24)15-29(40,13-18)14-19/h3-6,18-20,22,24,40H,7-16H2,1-2H3,(H,32,39)(H,33,38)
InChIKeyVHLXFYITENBZCS-UHFFFAOYSA-N
MW589.57 g/mol
LogP4.21
Rot. Bonds6

About 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913539) has the molecular formula C29H38Cl2N6O3 and a molecular weight of 589.57 g/mol. Its IUPAC name is 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
PubChem CID46913539
Molecular FormulaC29H38Cl2N6O3
Molecular Weight589.57 g/mol
Exact Mass588.24
IUPAC Name4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
SMILESCN(C(=O)NCc1ccc(Cl)cc1)C1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1
InChIInChI=1S/C29H38Cl2N6O3/c1-35(28(39)32-16-17-3-5-21(30)6-4-17)22-7-9-37(10-8-22)27-23(31)25(34-36(27)2)26(38)33-24-19-11-18-12-20(24)15-29(40,13-18)14-19/h3-6,18-20,22,24,40H,7-16H2,1-2H3,(H,32,39)(H,33,38)
InChIKeyVHLXFYITENBZCS-UHFFFAOYSA-N
XLogP4.21
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913539) is 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is CN(C(=O)NCc1ccc(Cl)cc1)C1CCN(c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.
What is the InChIKey of 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is VHLXFYITENBZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N6O3/c1-35(28(39)32-16-17-3-5-21(30)6-4-17)22-7-9-37(10-8-22)27-23(31)25(34-36(27)2)26(38)33-24-19-11-18-12-20(24)15-29(40,13-18)14-19/h3-6,18-20,22,24,40H,7-16H2,1-2H3,(H,32,39)(H,33,38).
What are the key properties of 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?
4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(4-chlorophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).