1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide

C22H24F3N3O4S — CID 1076450

IUPAC1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H24F3N3O4S/c1-15-5-7-19(8-6-15)33(31,32)28(18-4-2-3-17(13-18)22(23,24)25)14-20(29)27-11-9-16(10-12-27)21(26)30/h2-8,13,16H,9-12,14H2,1H3,(H2,26,30)
InChIKeyXNOGQQHSYDLKGS-UHFFFAOYSA-N
MW483.51 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide

1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide (PubChem CID 1076450) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide
PubChem CID1076450
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H24F3N3O4S/c1-15-5-7-19(8-6-15)33(31,32)28(18-4-2-3-17(13-18)22(23,24)25)14-20(29)27-11-9-16(10-12-27)21(26)30/h2-8,13,16H,9-12,14H2,1H3,(H2,26,30)
InChIKeyXNOGQQHSYDLKGS-UHFFFAOYSA-N
XLogP2.93
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide (CID 1076450) is 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide?
The InChIKey is XNOGQQHSYDLKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-15-5-7-19(8-6-15)33(31,32)28(18-4-2-3-17(13-18)22(23,24)25)14-20(29)27-11-9-16(10-12-27)21(26)30/h2-8,13,16H,9-12,14H2,1H3,(H2,26,30).
What are the key properties of 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide?
1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide has a molecular weight of 483.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 1076450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).