N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide

C24H36ClN3O3 — CID 163630949

IUPACN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide
SMILESCC(C)[C@@H](NC(=O)CC1CCNC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C24H36ClN3O3/c1-16(2)21(27-20(29)13-17-9-11-26-14-17)22(30)28-12-10-24(31,23(3,4)15-28)18-5-7-19(25)8-6-18/h5-8,16-17,21,26,31H,9-15H2,1-4H3,(H,27,29)/t17?,21-,24+/m1/s1
InChIKeyHVZRWNZTCALYJI-XYNUEBNRSA-N
MW450.02 g/mol
LogP2.93
Rot. Bonds6

About N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide

N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide (PubChem CID 163630949) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide
PubChem CID163630949
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC NameN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide
SMILESCC(C)[C@@H](NC(=O)CC1CCNC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C24H36ClN3O3/c1-16(2)21(27-20(29)13-17-9-11-26-14-17)22(30)28-12-10-24(31,23(3,4)15-28)18-5-7-19(25)8-6-18/h5-8,16-17,21,26,31H,9-15H2,1-4H3,(H,27,29)/t17?,21-,24+/m1/s1
InChIKeyHVZRWNZTCALYJI-XYNUEBNRSA-N
XLogP2.93
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 67299687
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
tert-butyl 2-[2-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 67299684
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide
CID 70966568
(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
[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
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
1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea
CID 58215048
[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 67092818
(8R)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
CID 67113808
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
tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 68847592

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide?
The IUPAC name of 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) is N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide.
What is the SMILES notation for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide?
The canonical SMILES for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide is CC(C)[C@@H](NC(=O)CC1CCNC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide?
The InChIKey is HVZRWNZTCALYJI-XYNUEBNRSA-N. The full InChI is InChI=1S/C24H36ClN3O3/c1-16(2)21(27-20(29)13-17-9-11-26-14-17)22(30)28-12-10-24(31,23(3,4)15-28)18-5-7-19(25)8-6-18/h5-8,16-17,21,26,31H,9-15H2,1-4H3,(H,27,29)/t17?,21-,24+/m1/s1.
What are the key properties of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide?
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide has a molecular weight of 450.02 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 163630949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).