N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide

C29H34Cl2N2O2 — CID 11214442

IUPACN-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C29H34Cl2N2O2/c30-23-7-5-22(6-8-23)27(25-3-1-2-4-26(25)31)35-24-9-11-33(12-10-24)28(34)32-29-16-19-13-20(17-29)15-21(14-19)18-29/h1-8,19-21,24,27H,9-18H2,(H,32,34)
InChIKeyVBOXDMVUDYKFBQ-UHFFFAOYSA-N
MW513.51 g/mol
LogP7.24
Rot. Bonds5

About N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide

N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide (PubChem CID 11214442) has the molecular formula C29H34Cl2N2O2 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide
PubChem CID11214442
Molecular FormulaC29H34Cl2N2O2
Molecular Weight513.51 g/mol
Exact Mass512.20
IUPAC NameN-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C29H34Cl2N2O2/c30-23-7-5-22(6-8-23)27(25-3-1-2-4-26(25)31)35-24-9-11-33(12-10-24)28(34)32-29-16-19-13-20(17-29)15-21(14-19)18-29/h1-8,19-21,24,27H,9-18H2,(H,32,34)
InChIKeyVBOXDMVUDYKFBQ-UHFFFAOYSA-N
XLogP7.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide (CID 11214442) is N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)CC1.
What is the InChIKey of N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide?
The InChIKey is VBOXDMVUDYKFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O2/c30-23-7-5-22(6-8-23)27(25-3-1-2-4-26(25)31)35-24-9-11-33(12-10-24)28(34)32-29-16-19-13-20(17-29)15-21(14-19)18-29/h1-8,19-21,24,27H,9-18H2,(H,32,34).
What are the key properties of N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide?
N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidine-1-carboxamide is sourced from PubChem (CID 11214442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).