N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C23H28F3N3O4S2 — CID 24979324

IUPACN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N3O4S2/c24-23(25,26)18-3-1-4-19(15-18)35(31,32)29-8-6-17(7-9-29)22(30)27-16-20(21-5-2-14-34-21)28-10-12-33-13-11-28/h1-5,14-15,17,20H,6-13,16H2,(H,27,30)
InChIKeyXDVOTIHQLQQIPJ-UHFFFAOYSA-N
MW531.62 g/mol
LogP3.36
Rot. Bonds7

About N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 24979324) has the molecular formula C23H28F3N3O4S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID24979324
Molecular FormulaC23H28F3N3O4S2
Molecular Weight531.62 g/mol
Exact Mass531.15
IUPAC NameN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N3O4S2/c24-23(25,26)18-3-1-4-19(15-18)35(31,32)29-8-6-17(7-9-29)22(30)27-16-20(21-5-2-14-34-21)28-10-12-33-13-11-28/h1-5,14-15,17,20H,6-13,16H2,(H,27,30)
InChIKeyXDVOTIHQLQQIPJ-UHFFFAOYSA-N
XLogP3.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 24979324) is N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is XDVOTIHQLQQIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4S2/c24-23(25,26)18-3-1-4-19(15-18)35(31,32)29-8-6-17(7-9-29)22(30)27-16-20(21-5-2-14-34-21)28-10-12-33-13-11-28/h1-5,14-15,17,20H,6-13,16H2,(H,27,30).
What are the key properties of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 24979324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).