(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid

C18H17ClF3NO5 — CID 171849111

IUPAC(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H17ClF3NO5/c1-4-15(24)23(17(16(25)26)8-10(2)27-11(3)9-17)12-5-6-14(13(19)7-12)28-18(20,21)22/h1,5-7,10-11H,8-9H2,2-3H3,(H,25,26)/t10-,11+,17?
InChIKeyYYLIVDHHKWJRLU-DNJLBHFNSA-N
MW419.78 g/mol
LogP3.62
Rot. Bonds4

About (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid

(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid (PubChem CID 171849111) has the molecular formula C18H17ClF3NO5 and a molecular weight of 419.78 g/mol. Its IUPAC name is (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
PubChem CID171849111
Molecular FormulaC18H17ClF3NO5
Molecular Weight419.78 g/mol
Exact Mass419.07
IUPAC Name(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H17ClF3NO5/c1-4-15(24)23(17(16(25)26)8-10(2)27-11(3)9-17)12-5-6-14(13(19)7-12)28-18(20,21)22/h1,5-7,10-11H,8-9H2,2-3H3,(H,25,26)/t10-,11+,17?
InChIKeyYYLIVDHHKWJRLU-DNJLBHFNSA-N
XLogP3.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The IUPAC name of (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid (CID 171849111) is (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid.
What is the SMILES notation for (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The canonical SMILES for (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid is C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The InChIKey is YYLIVDHHKWJRLU-DNJLBHFNSA-N. The full InChI is InChI=1S/C18H17ClF3NO5/c1-4-15(24)23(17(16(25)26)8-10(2)27-11(3)9-17)12-5-6-14(13(19)7-12)28-18(20,21)22/h1,5-7,10-11H,8-9H2,2-3H3,(H,25,26)/t10-,11+,17?.
What are the key properties of (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid?
(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid has a molecular weight of 419.78 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid is sourced from PubChem (CID 171849111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).