2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C26H38ClN3O4 — CID 67299687

IUPAC2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N1CCC(CC(=O)NC(C(=O)N2CCC(O)(c3ccc(Cl)cc3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C26H38ClN3O4/c1-17(2)23(28-22(32)14-19-10-12-29(15-19)18(3)31)24(33)30-13-11-26(34,25(4,5)16-30)20-6-8-21(27)9-7-20/h6-9,17,19,23,34H,10-16H2,1-5H3,(H,28,32)
InChIKeyFWUBRQNSROPFRN-UHFFFAOYSA-N
MW492.06 g/mol
LogP3.19
Rot. Bonds6

About 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 67299687) has the molecular formula C26H38ClN3O4 and a molecular weight of 492.06 g/mol. Its IUPAC name is 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID67299687
Molecular FormulaC26H38ClN3O4
Molecular Weight492.06 g/mol
Exact Mass491.26
IUPAC Name2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N1CCC(CC(=O)NC(C(=O)N2CCC(O)(c3ccc(Cl)cc3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C26H38ClN3O4/c1-17(2)23(28-22(32)14-19-10-12-29(15-19)18(3)31)24(33)30-13-11-26(34,25(4,5)16-30)20-6-8-21(27)9-7-20/h6-9,17,19,23,34H,10-16H2,1-5H3,(H,28,32)
InChIKeyFWUBRQNSROPFRN-UHFFFAOYSA-N
XLogP3.19
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
[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
(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
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
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
2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide
CID 68847614

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of 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) is 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N1CCC(CC(=O)NC(C(=O)N2CCC(O)(c3ccc(Cl)cc3)C(C)(C)C2)C(C)C)C1.
What is the InChIKey of 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is FWUBRQNSROPFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O4/c1-17(2)23(28-22(32)14-19-10-12-29(15-19)18(3)31)24(33)30-13-11-26(34,25(4,5)16-30)20-6-8-21(27)9-7-20/h6-9,17,19,23,34H,10-16H2,1-5H3,(H,28,32).
What are the key properties of 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 492.06 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpyrrolidin-3-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 67299687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).