N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide

C21H24FN3O4 — CID 97023871

IUPACN-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide
SMILESCOCCOc1ncccc1NC(=O)C(=O)N[C@@H]1c2cccc(F)c2CC[C@@H]1C
InChIInChI=1S/C21H24FN3O4/c1-13-8-9-14-15(5-3-6-16(14)22)18(13)25-20(27)19(26)24-17-7-4-10-23-21(17)29-12-11-28-2/h3-7,10,13,18H,8-9,11-12H2,1-2H3,(H,24,26)(H,25,27)/t13-,18-/m0/s1
InChIKeyZVUAVZUZZRJABB-UGSOOPFHSA-N
MW401.44 g/mol
LogP2.62
Rot. Bonds6

About N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide

N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide (PubChem CID 97023871) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide.

Molecular Properties

Compound NameN-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide
PubChem CID97023871
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide
SMILESCOCCOc1ncccc1NC(=O)C(=O)N[C@@H]1c2cccc(F)c2CC[C@@H]1C
InChIInChI=1S/C21H24FN3O4/c1-13-8-9-14-15(5-3-6-16(14)22)18(13)25-20(27)19(26)24-17-7-4-10-23-21(17)29-12-11-28-2/h3-7,10,13,18H,8-9,11-12H2,1-2H3,(H,24,26)(H,25,27)/t13-,18-/m0/s1
InChIKeyZVUAVZUZZRJABB-UGSOOPFHSA-N
XLogP2.62
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(2-hydroxy-3-methoxypropyl)urea
CID 111861110
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethoxy)benzamide
CID 86833068
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1H-pyrazol-5-ylmethyl)urea
CID 71923815
2-(4-acetamidophenyl)-N-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95974141
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024180
N-[(1R,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 96529997
N-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methylpyridine-3-carboxamide
CID 142729745
4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid
CID 122005494
N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111861112
2-amino-N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide;hydrochloride
CID 119329773
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-hydroxybutyl)urea
CID 111861118
N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 71976301

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide?
The IUPAC name of N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide (CID 97023871) is N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide.
What is the SMILES notation for N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide?
The canonical SMILES for N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide is COCCOc1ncccc1NC(=O)C(=O)N[C@@H]1c2cccc(F)c2CC[C@@H]1C.
What is the InChIKey of N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide?
The InChIKey is ZVUAVZUZZRJABB-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-13-8-9-14-15(5-3-6-16(14)22)18(13)25-20(27)19(26)24-17-7-4-10-23-21(17)29-12-11-28-2/h3-7,10,13,18H,8-9,11-12H2,1-2H3,(H,24,26)(H,25,27)/t13-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide?
N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide has a molecular weight of 401.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[2-(2-methoxyethoxy)-3-pyridinyl]oxamide is sourced from PubChem (CID 97023871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).