N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride

C21H31ClF2N2O3 — CID 69085457

IUPACN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride
SMILESC=CCCCO[C@@H]1CC[C@H]([C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)NC1.Cl
InChIInChI=1S/C21H30F2N2O3.ClH/c1-3-4-5-8-28-18-6-7-19(24-13-18)21(27)20(25-14(2)26)11-15-9-16(22)12-17(23)10-15;/h3,9-10,12,18-21,24,27H,1,4-8,11,13H2,2H3,(H,25,26);1H/t18-,19-,20+,21+;/m1./s1
InChIKeyMWLPYRXXJZHRJO-LKFHDSPBSA-N
MW432.94 g/mol
LogP2.90
Rot. Bonds10

About N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride

N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride (PubChem CID 69085457) has the molecular formula C21H31ClF2N2O3 and a molecular weight of 432.94 g/mol. Its IUPAC name is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride
PubChem CID69085457
Molecular FormulaC21H31ClF2N2O3
Molecular Weight432.94 g/mol
Exact Mass432.20
IUPAC NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride
SMILESC=CCCCO[C@@H]1CC[C@H]([C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)NC1.Cl
InChIInChI=1S/C21H30F2N2O3.ClH/c1-3-4-5-8-28-18-6-7-19(24-13-18)21(27)20(25-14(2)26)11-15-9-16(22)12-17(23)10-15;/h3,9-10,12,18-21,24,27H,1,4-8,11,13H2,2H3,(H,25,26);1H/t18-,19-,20+,21+;/m1./s1
InChIKeyMWLPYRXXJZHRJO-LKFHDSPBSA-N
XLogP2.90
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride 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 N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride?
The IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride (CID 69085457) is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride is C=CCCCO[C@@H]1CC[C@H]([C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)NC1.Cl.
What is the InChIKey of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride?
The InChIKey is MWLPYRXXJZHRJO-LKFHDSPBSA-N. The full InChI is InChI=1S/C21H30F2N2O3.ClH/c1-3-4-5-8-28-18-6-7-19(24-13-18)21(27)20(25-14(2)26)11-15-9-16(22)12-17(23)10-15;/h3,9-10,12,18-21,24,27H,1,4-8,11,13H2,2H3,(H,25,26);1H/t18-,19-,20+,21+;/m1./s1.
What are the key properties of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride?
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride has a molecular weight of 432.94 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,5R)-5-pent-4-enoxypiperidin-2-yl]propan-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 69085457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).