1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide

C23H27F3N2O4S — CID 31288422

IUPAC1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H27F3N2O4S/c1-2-32-20-7-9-21(10-8-20)33(30,31)28-15-12-18(13-16-28)22(29)27-14-11-17-3-5-19(6-4-17)23(24,25)26/h3-10,18H,2,11-16H2,1H3,(H,27,29)
InChIKeyNHEIBMJPYWPLKL-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.86
Rot. Bonds8

About 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide

1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 31288422) has the molecular formula C23H27F3N2O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID31288422
Molecular FormulaC23H27F3N2O4S
Molecular Weight484.54 g/mol
Exact Mass484.16
IUPAC Name1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H27F3N2O4S/c1-2-32-20-7-9-21(10-8-20)33(30,31)28-15-12-18(13-16-28)22(29)27-14-11-17-3-5-19(6-4-17)23(24,25)26/h3-10,18H,2,11-16H2,1H3,(H,27,29)
InChIKeyNHEIBMJPYWPLKL-UHFFFAOYSA-N
XLogP3.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide (CID 31288422) is 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is NHEIBMJPYWPLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4S/c1-2-32-20-7-9-21(10-8-20)33(30,31)28-15-12-18(13-16-28)22(29)27-14-11-17-3-5-19(6-4-17)23(24,25)26/h3-10,18H,2,11-16H2,1H3,(H,27,29).
What are the key properties of 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 484.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 31288422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).