ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate

C24H25ClF6N2O6S — CID 86629108

IUPACethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OS(=O)(=O)C(F)(F)F)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C24H25ClF6N2O6S/c1-3-38-21(34)15-7-10-33(11-8-15)20-12-16(6-9-32-20)22(35,23(26,27)28)14(2)18-5-4-17(13-19(18)25)39-40(36,37)24(29,30)31/h4-6,9,12-15,35H,3,7-8,10-11H2,1-2H3
InChIKeyPSHLRPMICDWBHV-UHFFFAOYSA-N
MW618.98 g/mol
LogP5.30
Rot. Bonds8

About ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 86629108) has the molecular formula C24H25ClF6N2O6S and a molecular weight of 618.98 g/mol. Its IUPAC name is ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID86629108
Molecular FormulaC24H25ClF6N2O6S
Molecular Weight618.98 g/mol
Exact Mass618.10
IUPAC Nameethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OS(=O)(=O)C(F)(F)F)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C24H25ClF6N2O6S/c1-3-38-21(34)15-7-10-33(11-8-15)20-12-16(6-9-32-20)22(35,23(26,27)28)14(2)18-5-4-17(13-19(18)25)39-40(36,37)24(29,30)31/h4-6,9,12-15,35H,3,7-8,10-11H2,1-2H3
InChIKeyPSHLRPMICDWBHV-UHFFFAOYSA-N
XLogP5.30
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 86629108) is ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OS(=O)(=O)C(F)(F)F)cc3Cl)C(F)(F)F)ccn2)CC1.
What is the InChIKey of ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is PSHLRPMICDWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF6N2O6S/c1-3-38-21(34)15-7-10-33(11-8-15)20-12-16(6-9-32-20)22(35,23(26,27)28)14(2)18-5-4-17(13-19(18)25)39-40(36,37)24(29,30)31/h4-6,9,12-15,35H,3,7-8,10-11H2,1-2H3.
What are the key properties of ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 618.98 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 86629108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).