trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide

C25H36ClN3O4 — CID 59444291

IUPACtrans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](C)CC(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C1
InChIInChI=1S/C25H36ClN3O4/c1-16(27-23(32)18-5-10-21(14-18)28-17(2)30)13-22(31)29-12-11-25(33,24(3,4)15-29)19-6-8-20(26)9-7-19/h6-9,16,18,21,33H,5,10-15H2,1-4H3,(H,27,32)(H,28,30)/t16-,18-,21-,25+/m1/s1
InChIKeyZDJYWQCDNKSYCH-JEYXGXKBSA-N
MW478.03 g/mol
LogP2.99
Rot. Bonds6

About trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide (PubChem CID 59444291) has the molecular formula C25H36ClN3O4 and a molecular weight of 478.03 g/mol. Its IUPAC name is trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide
PubChem CID59444291
Molecular FormulaC25H36ClN3O4
Molecular Weight478.03 g/mol
Exact Mass477.24
IUPAC Nametrans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](C)CC(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C1
InChIInChI=1S/C25H36ClN3O4/c1-16(27-23(32)18-5-10-21(14-18)28-17(2)30)13-22(31)29-12-11-25(33,24(3,4)15-29)19-6-8-20(26)9-7-19/h6-9,16,18,21,33H,5,10-15H2,1-4H3,(H,27,32)(H,28,30)/t16-,18-,21-,25+/m1/s1
InChIKeyZDJYWQCDNKSYCH-JEYXGXKBSA-N
XLogP2.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.03
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide (CID 59444291) is trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide is CC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](C)CC(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C1.
What is the InChIKey of trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is ZDJYWQCDNKSYCH-JEYXGXKBSA-N. The full InChI is InChI=1S/C25H36ClN3O4/c1-16(27-23(32)18-5-10-21(14-18)28-17(2)30)13-22(31)29-12-11-25(33,24(3,4)15-29)19-6-8-20(26)9-7-19/h6-9,16,18,21,33H,5,10-15H2,1-4H3,(H,27,32)(H,28,30)/t16-,18-,21-,25+/m1/s1.
What are the key properties of trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 478.03 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 59444291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).