N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide

C22H26FN3O3 — CID 175645110

IUPACN-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N[C@H]2C[C@H]3CN(c4ccncc4F)C[C@H]3C[C@@H]2O)cc1
InChIInChI=1S/C22H26FN3O3/c1-14-2-4-17(5-3-14)29-13-22(28)25-19-8-15-11-26(12-16(15)9-21(19)27)20-6-7-24-10-18(20)23/h2-7,10,15-16,19,21,27H,8-9,11-13H2,1H3,(H,25,28)/t15-,16+,19-,21-/m0/s1
InChIKeyCFPDZHAXXRGHLE-MNDZRTMASA-N
MW399.47 g/mol
LogP2.30
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide

N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide (PubChem CID 175645110) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide
PubChem CID175645110
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC NameN-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N[C@H]2C[C@H]3CN(c4ccncc4F)C[C@H]3C[C@@H]2O)cc1
InChIInChI=1S/C22H26FN3O3/c1-14-2-4-17(5-3-14)29-13-22(28)25-19-8-15-11-26(12-16(15)9-21(19)27)20-6-7-24-10-18(20)23/h2-7,10,15-16,19,21,27H,8-9,11-13H2,1H3,(H,25,28)/t15-,16+,19-,21-/m0/s1
InChIKeyCFPDZHAXXRGHLE-MNDZRTMASA-N
XLogP2.30
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide with MolForge

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Related Compounds

2-(4-methylphenoxy)-N-[(1S,2S)-2-[[2-(4-methylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1012632
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CID 72871373
2-(4-methylphenoxy)-N-(2-methylpiperidin-3-yl)acetamide
CID 120576127
N-cyclododecyl-2-(4-methylphenoxy)acetamide
CID 2788426
N-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-(4-methylphenoxy)acetamide
CID 98783562
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide
CID 172670782
2-(4-methylphenoxy)-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 94803257
2-(4-fluorophenoxy)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]acetamide
CID 128969807
N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide
CID 142490375
N-cyclohexyl-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 720119
2-(4-methylphenoxy)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450091
2-[4-(aminomethyl)phenoxy]-N-(3-fluoro-4-pyridinyl)acetamide
CID 107594623

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide (CID 175645110) is N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)N[C@H]2C[C@H]3CN(c4ccncc4F)C[C@H]3C[C@@H]2O)cc1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide?
The InChIKey is CFPDZHAXXRGHLE-MNDZRTMASA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-14-2-4-17(5-3-14)29-13-22(28)25-19-8-15-11-26(12-16(15)9-21(19)27)20-6-7-24-10-18(20)23/h2-7,10,15-16,19,21,27H,8-9,11-13H2,1H3,(H,25,28)/t15-,16+,19-,21-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide?
N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 175645110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).