(3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide

C28H40ClN3O3 — CID 25182874

IUPAC(3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide
SMILESCC(C)N(C[C@H]1CCCN(C(=O)NC2C3CC4CC2CC(O)(C4)C3)C1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H40ClN3O3/c1-18(2)32(25(33)12-19-5-7-24(29)8-6-19)17-20-4-3-9-31(16-20)27(34)30-26-22-10-21-11-23(26)15-28(35,13-21)14-22/h5-8,18,20-23,26,35H,3-4,9-17H2,1-2H3,(H,30,34)/t20-,21?,22?,23?,26?,28?/m0/s1
InChIKeySZZWKXIGGNYZEC-KIOXXICVSA-N
MW502.10 g/mol
LogP4.48
Rot. Bonds6

About (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide

(3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide (PubChem CID 25182874) has the molecular formula C28H40ClN3O3 and a molecular weight of 502.10 g/mol. Its IUPAC name is (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide
PubChem CID25182874
Molecular FormulaC28H40ClN3O3
Molecular Weight502.10 g/mol
Exact Mass501.28
IUPAC Name(3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide
SMILESCC(C)N(C[C@H]1CCCN(C(=O)NC2C3CC4CC2CC(O)(C4)C3)C1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H40ClN3O3/c1-18(2)32(25(33)12-19-5-7-24(29)8-6-19)17-20-4-3-9-31(16-20)27(34)30-26-22-10-21-11-23(26)15-28(35,13-21)14-22/h5-8,18,20-23,26,35H,3-4,9-17H2,1-2H3,(H,30,34)/t20-,21?,22?,23?,26?,28?/m0/s1
InChIKeySZZWKXIGGNYZEC-KIOXXICVSA-N
XLogP4.48
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.10
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide (CID 25182874) is (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide is CC(C)N(C[C@H]1CCCN(C(=O)NC2C3CC4CC2CC(O)(C4)C3)C1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide?
The InChIKey is SZZWKXIGGNYZEC-KIOXXICVSA-N. The full InChI is InChI=1S/C28H40ClN3O3/c1-18(2)32(25(33)12-19-5-7-24(29)8-6-19)17-20-4-3-9-31(16-20)27(34)30-26-22-10-21-11-23(26)15-28(35,13-21)14-22/h5-8,18,20-23,26,35H,3-4,9-17H2,1-2H3,(H,30,34)/t20-,21?,22?,23?,26?,28?/m0/s1.
What are the key properties of (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide?
(3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide has a molecular weight of 502.10 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[2-(4-chlorophenyl)acetyl]-propan-2-ylamino]methyl]-N-(5-hydroxy-2-adamantyl)piperidine-1-carboxamide is sourced from PubChem (CID 25182874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).