4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C26H27ClF3N3O3S2 — CID 57443958

IUPAC4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCC(CNCc3ccc(C(F)(F)F)cc3)C2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClF3N3O3S2/c27-22-9-5-20(6-10-22)25(34)32-16-23-11-12-24(37-23)38(35,36)33-13-1-2-19(17-33)15-31-14-18-3-7-21(8-4-18)26(28,29)30/h3-12,19,31H,1-2,13-17H2,(H,32,34)
InChIKeyJUECCJMELXTEIW-UHFFFAOYSA-N
MW586.10 g/mol
LogP5.54
Rot. Bonds9

About 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 57443958) has the molecular formula C26H27ClF3N3O3S2 and a molecular weight of 586.10 g/mol. Its IUPAC name is 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID57443958
Molecular FormulaC26H27ClF3N3O3S2
Molecular Weight586.10 g/mol
Exact Mass585.11
IUPAC Name4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCC(CNCc3ccc(C(F)(F)F)cc3)C2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClF3N3O3S2/c27-22-9-5-20(6-10-22)25(34)32-16-23-11-12-24(37-23)38(35,36)33-13-1-2-19(17-33)15-31-14-18-3-7-21(8-4-18)26(28,29)30/h3-12,19,31H,1-2,13-17H2,(H,32,34)
InChIKeyJUECCJMELXTEIW-UHFFFAOYSA-N
XLogP5.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[5-[2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 142684911
4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659307
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
4-chloro-N-[[5-[4-(4-chloroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87631975
4-chloro-N-[[5-[4-[[4-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659170
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
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CID 53101368
4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 139946128
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 8713130
N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 159352689

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 57443958) is 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCCC(CNCc3ccc(C(F)(F)F)cc3)C2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is JUECCJMELXTEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3S2/c27-22-9-5-20(6-10-22)25(34)32-16-23-11-12-24(37-23)38(35,36)33-13-1-2-19(17-33)15-31-14-18-3-7-21(8-4-18)26(28,29)30/h3-12,19,31H,1-2,13-17H2,(H,32,34).
What are the key properties of 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 586.10 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 57443958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).