N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate

C26H45ClN2O4 — CID 160503424

IUPACN-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate
SMILESC.CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.O.O
InChIInChI=1S/C25H37ClN2O2.CH4.2H2O/c1-17(2)22(27-23(29)19-8-6-5-7-9-19)24(30)28-15-14-21(25(3,4)16-28)18-10-12-20(26)13-11-18;;;/h10-13,17,19,21-22H,5-9,14-16H2,1-4H3,(H,27,29);1H4;2*1H2/t21?,22-;;;/m1.../s1
InChIKeyIBOOHSKDCKPMNI-RPKUSCBPSA-N
MW485.11 g/mol
LogP4.39
Rot. Bonds5

About N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate

N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate (PubChem CID 160503424) has the molecular formula C26H45ClN2O4 and a molecular weight of 485.11 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate
PubChem CID160503424
Molecular FormulaC26H45ClN2O4
Molecular Weight485.11 g/mol
Exact Mass484.31
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate
SMILESC.CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.O.O
InChIInChI=1S/C25H37ClN2O2.CH4.2H2O/c1-17(2)22(27-23(29)19-8-6-5-7-9-19)24(30)28-15-14-21(25(3,4)16-28)18-10-12-20(26)13-11-18;;;/h10-13,17,19,21-22H,5-9,14-16H2,1-4H3,(H,27,29);1H4;2*1H2/t21?,22-;;;/m1.../s1
InChIKeyIBOOHSKDCKPMNI-RPKUSCBPSA-N
XLogP4.39
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.11
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
CID 58457785
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-3-methylcyclopentane-1-carboxamide
CID 77409246
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
5,6-dichloro-N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,3,4,5-tetrahydropyridine-3-carboxamide
CID 58457617
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]formamide
CID 58457296
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(propan-2-ylcarbamoylamino)propanamide
CID 143524895
(E)-N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-4-phenylbut-2-enamide
CID 88588545
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide
CID 77492263
1-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 70943368
N-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24594846
(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one
CID 58457763

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate (CID 160503424) is N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate is C.CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.O.O.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate?
The InChIKey is IBOOHSKDCKPMNI-RPKUSCBPSA-N. The full InChI is InChI=1S/C25H37ClN2O2.CH4.2H2O/c1-17(2)22(27-23(29)19-8-6-5-7-9-19)24(30)28-15-14-21(25(3,4)16-28)18-10-12-20(26)13-11-18;;;/h10-13,17,19,21-22H,5-9,14-16H2,1-4H3,(H,27,29);1H4;2*1H2/t21?,22-;;;/m1.../s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate?
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate has a molecular weight of 485.11 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate is sourced from PubChem (CID 160503424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).