N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C22H25F3N2O4S — CID 27756893

IUPACN-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O4S/c1-31-20-8-3-2-5-16(20)9-12-26-21(28)17-10-13-27(14-11-17)32(29,30)19-7-4-6-18(15-19)22(23,24)25/h2-8,15,17H,9-14H2,1H3,(H,26,28)
InChIKeyRECPHQJKKWNGFH-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.47
Rot. Bonds7

About N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 27756893) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID27756893
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O4S/c1-31-20-8-3-2-5-16(20)9-12-26-21(28)17-10-13-27(14-11-17)32(29,30)19-7-4-6-18(15-19)22(23,24)25/h2-8,15,17H,9-14H2,1H3,(H,26,28)
InChIKeyRECPHQJKKWNGFH-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 27756893) is N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is COc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is RECPHQJKKWNGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-31-20-8-3-2-5-16(20)9-12-26-21(28)17-10-13-27(14-11-17)32(29,30)19-7-4-6-18(15-19)22(23,24)25/h2-8,15,17H,9-14H2,1H3,(H,26,28).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 27756893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).