1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate

C23H21ClF3NO3 — CID 69323241

IUPAC1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(OC(=O)N1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21ClF3NO3/c1-16(18-6-8-19(9-7-18)23(25,26)27)31-21(29)28-13-3-11-22(30,15-28)12-10-17-4-2-5-20(24)14-17/h2,4-9,14,16,30H,3,11,13,15H2,1H3
InChIKeyXLPOJVQNGZLNQD-UHFFFAOYSA-N
MW451.87 g/mol
LogP5.43
Rot. Bonds2

About 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate

1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 69323241) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID69323241
Molecular FormulaC23H21ClF3NO3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Name1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(OC(=O)N1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21ClF3NO3/c1-16(18-6-8-19(9-7-18)23(25,26)27)31-21(29)28-13-3-11-22(30,15-28)12-10-17-4-2-5-20(24)14-17/h2,4-9,14,16,30H,3,11,13,15H2,1H3
InChIKeyXLPOJVQNGZLNQD-UHFFFAOYSA-N
XLogP5.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate (CID 69323241) is 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate is CC(OC(=O)N1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is XLPOJVQNGZLNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c1-16(18-6-8-19(9-7-18)23(25,26)27)31-21(29)28-13-3-11-22(30,15-28)12-10-17-4-2-5-20(24)14-17/h2,4-9,14,16,30H,3,11,13,15H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate?
1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 451.87 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]ethyl 3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 69323241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).