N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate

C26H55ClN2O6 — CID 159459281

About N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate

N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate (PubChem CID 159459281) has the molecular formula C26H55ClN2O6 and a molecular weight of 527.19 g/mol. Its IUPAC name is N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
• PubChem CID: 159459281
• Molecular Formula: C26H55ClN2O6
• Molecular Weight: 527.19 g/mol
• Exact Mass: 526.37
• IUPAC Name: N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
• SMILES: C.C[C@@H](O)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)C1CCCC(CO)C1.O.O.O
• InChI: InChI=1S/C25H45ClN2O3.CH4.3H2O/c1-17(30)23(27-24(31)20-6-4-5-18(13-20)15-29)14-28-12-11-22(25(2,3)16-28)19-7-9-21(26)10-8-19;;;;/h17-23,29-30H,4-16H2,1-3H3,(H,27,31);1H4;3*1H2/t17-,18?,19?,20?,21?,22?,23+;;;;/m1..../s1
• InChIKey: FKPVCKDTJWTXER-QGKYMEOWSA-N
• XLogP: 1.96
• TPSA: 167.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.19
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate?

The IUPAC name of N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate (CID 159459281) is N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate.

What is the SMILES notation for N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate?

The canonical SMILES for N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate is C.C[C@@H](O)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)C1CCCC(CO)C1.O.O.O.

What is the InChIKey of N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate?

The InChIKey is FKPVCKDTJWTXER-QGKYMEOWSA-N. The full InChI is InChI=1S/C25H45ClN2O3.CH4.3H2O/c1-17(30)23(27-24(31)20-6-4-5-18(13-20)15-29)14-28-12-11-22(25(2,3)16-28)19-7-9-21(26)10-8-19;;;;/h17-23,29-30H,4-16H2,1-3H3,(H,27,31);1H4;3*1H2/t17-,18?,19?,20?,21?,22?,23+;;;;/m1..../s1.

What are the key properties of N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate?

N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate has a molecular weight of 527.19 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate is sourced from PubChem (CID 159459281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).