(1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid

C21H24F2N4O5 — CID 166325451

IUPAC(1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid
SMILESCOc1ccc(-c2cn(CCOCCNC(=O)C3CC4(C3)[C@@H](C(=O)O)C4(F)F)nn2)cc1
InChIInChI=1S/C21H24F2N4O5/c1-31-15-4-2-13(3-5-15)16-12-27(26-25-16)7-9-32-8-6-24-18(28)14-10-20(11-14)17(19(29)30)21(20,22)23/h2-5,12,14,17H,6-11H2,1H3,(H,24,28)(H,29,30)/t14?,17-,20?/m1/s1
InChIKeyCHTDLAQXTQJGIC-GBXVCHKXSA-N
MW450.44 g/mol
LogP1.83
Rot. Bonds10

About (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid

(1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid (PubChem CID 166325451) has the molecular formula C21H24F2N4O5 and a molecular weight of 450.44 g/mol. Its IUPAC name is (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid
PubChem CID166325451
Molecular FormulaC21H24F2N4O5
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name(1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid
SMILESCOc1ccc(-c2cn(CCOCCNC(=O)C3CC4(C3)[C@@H](C(=O)O)C4(F)F)nn2)cc1
InChIInChI=1S/C21H24F2N4O5/c1-31-15-4-2-13(3-5-15)16-12-27(26-25-16)7-9-32-8-6-24-18(28)14-10-20(11-14)17(19(29)30)21(20,22)23/h2-5,12,14,17H,6-11H2,1H3,(H,24,28)(H,29,30)/t14?,17-,20?/m1/s1
InChIKeyCHTDLAQXTQJGIC-GBXVCHKXSA-N
XLogP1.83
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-methoxyethyl)-4-(4-methoxyphenyl)triazole
CID 50852608
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
2-[4-(4-methoxyphenyl)triazol-1-yl]-N-methylacetamide
CID 155020377
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 121072127
(3S,4S,6R)-N-(2-methoxyethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163082925
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexanecarboxamide
CID 156509217
N-[2-(4-methoxyphenoxy)ethyl]cyclopropanecarboxamide
CID 8935452
3-[[3,4-dihydroxy-5-methoxy-6-[2-[2-[2-[2-[2-[2-[4-(4-methylphenyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 177259823
5-methoxy-N-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-carboxamide
CID 146152132
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide
CID 90643624
6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid
CID 146147087
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
CID 129189733

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid?
The IUPAC name of (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid (CID 166325451) is (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid.
What is the SMILES notation for (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid?
The canonical SMILES for (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid is COc1ccc(-c2cn(CCOCCNC(=O)C3CC4(C3)[C@@H](C(=O)O)C4(F)F)nn2)cc1.
What is the InChIKey of (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid?
The InChIKey is CHTDLAQXTQJGIC-GBXVCHKXSA-N. The full InChI is InChI=1S/C21H24F2N4O5/c1-31-15-4-2-13(3-5-15)16-12-27(26-25-16)7-9-32-8-6-24-18(28)14-10-20(11-14)17(19(29)30)21(20,22)23/h2-5,12,14,17H,6-11H2,1H3,(H,24,28)(H,29,30)/t14?,17-,20?/m1/s1.
What are the key properties of (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid?
(1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid has a molecular weight of 450.44 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-5-[2-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]ethylcarbamoyl]spiro[2.3]hexane-1-carboxylic acid is sourced from PubChem (CID 166325451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).