N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C27H36N2O3 — CID 163496312

IUPACN-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccc([C@@]2(O)CCN(C(=O)[C@H](NC(=O)c3ccccc3C)C(C)C)CC2(C)C)cc1
InChIInChI=1S/C27H36N2O3/c1-18(2)23(28-24(30)22-10-8-7-9-20(22)4)25(31)29-16-15-27(32,26(5,6)17-29)21-13-11-19(3)12-14-21/h7-14,18,23,32H,15-17H2,1-6H3,(H,28,30)/t23-,27+/m1/s1
InChIKeyCRALVWIULVQMDC-KCWPFWIISA-N
MW436.60 g/mol
LogP4.20
Rot. Bonds5

About N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 163496312) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID163496312
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC NameN-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccc([C@@]2(O)CCN(C(=O)[C@H](NC(=O)c3ccccc3C)C(C)C)CC2(C)C)cc1
InChIInChI=1S/C27H36N2O3/c1-18(2)23(28-24(30)22-10-8-7-9-20(22)4)25(31)29-16-15-27(32,26(5,6)17-29)21-13-11-19(3)12-14-21/h7-14,18,23,32H,15-17H2,1-6H3,(H,28,30)/t23-,27+/m1/s1
InChIKeyCRALVWIULVQMDC-KCWPFWIISA-N
XLogP4.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
6-amino-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 67299545
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 120820317
3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 58458021
3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 76725630
3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 67299656
N-[(2R)-1-[4-(4-fluorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 163752505
(1R,3S,4S)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methylcyclopentane-1-carboxamide;trans-(3R,4R)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methylcyclopentane-1-carboxamide
CID 158947352
4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid
CID 58457242
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[3-(dimethylamino)-2-oxopropyl]benzamide
CID 58457274
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide
CID 163630949
[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate
CID 67092779

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 163496312) is N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccc([C@@]2(O)CCN(C(=O)[C@H](NC(=O)c3ccccc3C)C(C)C)CC2(C)C)cc1.
What is the InChIKey of N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is CRALVWIULVQMDC-KCWPFWIISA-N. The full InChI is InChI=1S/C27H36N2O3/c1-18(2)23(28-24(30)22-10-8-7-9-20(22)4)25(31)29-16-15-27(32,26(5,6)17-29)21-13-11-19(3)12-14-21/h7-14,18,23,32H,15-17H2,1-6H3,(H,28,30)/t23-,27+/m1/s1.
What are the key properties of N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 163496312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).