1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid

C21H20ClF4NO4 — CID 171849028

IUPAC1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC2CC(C(F)(F)F)C2)cc1F)C1(C(=O)O)CCCCC1
InChIInChI=1S/C21H20ClF4NO4/c1-2-18(28)27(20(19(29)30)6-4-3-5-7-20)16-10-14(22)17(11-15(16)23)31-13-8-12(9-13)21(24,25)26/h1,10-13H,3-9H2,(H,29,30)
InChIKeyHRJQYFUAUROEGL-UHFFFAOYSA-N
MW461.84 g/mol
LogP4.95
Rot. Bonds5

About 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid

1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid (PubChem CID 171849028) has the molecular formula C21H20ClF4NO4 and a molecular weight of 461.84 g/mol. Its IUPAC name is 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid
PubChem CID171849028
Molecular FormulaC21H20ClF4NO4
Molecular Weight461.84 g/mol
Exact Mass461.10
IUPAC Name1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC2CC(C(F)(F)F)C2)cc1F)C1(C(=O)O)CCCCC1
InChIInChI=1S/C21H20ClF4NO4/c1-2-18(28)27(20(19(29)30)6-4-3-5-7-20)16-10-14(22)17(11-15(16)23)31-13-8-12(9-13)21(24,25)26/h1,10-13H,3-9H2,(H,29,30)
InChIKeyHRJQYFUAUROEGL-UHFFFAOYSA-N
XLogP4.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid
CID 171848878
1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
CID 171848867
4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid
CID 171848811
1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
CID 171848827
4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid
CID 171848975
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848696
1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 171848797
1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide
CID 170769027
1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
CID 171849105
(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
CID 171849111
1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid
CID 171848875
[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
CID 171849146

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid (CID 171849028) is 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid is C#CC(=O)N(c1cc(Cl)c(OC2CC(C(F)(F)F)C2)cc1F)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid?
The InChIKey is HRJQYFUAUROEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4NO4/c1-2-18(28)27(20(19(29)30)6-4-3-5-7-20)16-10-14(22)17(11-15(16)23)31-13-8-12(9-13)21(24,25)26/h1,10-13H,3-9H2,(H,29,30).
What are the key properties of 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid?
1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid has a molecular weight of 461.84 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 171849028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).