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

C27H55ClN2O5 — CID 159730750

IUPACN-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
SMILESC.CC1(C)CN(C[C@H](NC(=O)C2CCCC(CO)C2)C2CC2)CCC1C1CCC(Cl)CC1.O.O.O
InChIInChI=1S/C26H45ClN2O2.CH4.3H2O/c1-26(2)17-29(13-12-23(26)19-8-10-22(27)11-9-19)15-24(20-6-7-20)28-25(31)21-5-3-4-18(14-21)16-30;;;;/h18-24,30H,3-17H2,1-2H3,(H,28,31);1H4;3*1H2/t18?,19?,21?,22?,23?,24-;;;;/m0..../s1
InChIKeyUBXKWYRBGHWCFX-WZRHXVEJSA-N
MW523.20 g/mol
LogP2.99
Rot. Bonds7

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

N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate (PubChem CID 159730750) has the molecular formula C27H55ClN2O5 and a molecular weight of 523.20 g/mol. Its IUPAC name is N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate.

Molecular Properties

Compound NameN-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
PubChem CID159730750
Molecular FormulaC27H55ClN2O5
Molecular Weight523.20 g/mol
Exact Mass522.38
IUPAC NameN-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
SMILESC.CC1(C)CN(C[C@H](NC(=O)C2CCCC(CO)C2)C2CC2)CCC1C1CCC(Cl)CC1.O.O.O
InChIInChI=1S/C26H45ClN2O2.CH4.3H2O/c1-26(2)17-29(13-12-23(26)19-8-10-22(27)11-9-19)15-24(20-6-7-20)28-25(31)21-5-3-4-18(14-21)16-30;;;;/h18-24,30H,3-17H2,1-2H3,(H,28,31);1H4;3*1H2/t18?,19?,21?,22?,23?,24-;;;;/m0..../s1
InChIKeyUBXKWYRBGHWCFX-WZRHXVEJSA-N
XLogP2.99
TPSA147.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.20
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate?
The IUPAC name of N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate (CID 159730750) is N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate.
What is the SMILES notation for N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate?
The canonical SMILES for N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate is C.CC1(C)CN(C[C@H](NC(=O)C2CCCC(CO)C2)C2CC2)CCC1C1CCC(Cl)CC1.O.O.O.
What is the InChIKey of N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate?
The InChIKey is UBXKWYRBGHWCFX-WZRHXVEJSA-N. The full InChI is InChI=1S/C26H45ClN2O2.CH4.3H2O/c1-26(2)17-29(13-12-23(26)19-8-10-22(27)11-9-19)15-24(20-6-7-20)28-25(31)21-5-3-4-18(14-21)16-30;;;;/h18-24,30H,3-17H2,1-2H3,(H,28,31);1H4;3*1H2/t18?,19?,21?,22?,23?,24-;;;;/m0..../s1.
What are the key properties of N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate?
N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate has a molecular weight of 523.20 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-1-cyclopropylethyl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate is sourced from PubChem (CID 159730750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).