3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C51H55F6N7O8S4 — CID 87632662

IUPAC3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccc(C(F)(F)F)nc4)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccccc4C(F)(F)F)CC3)s2)c1
InChIInChI=1S/C26H28F3N3O4S2.C25H27F3N4O4S2/c1-36-21-7-4-6-18(15-21)25(33)31-17-22-9-10-24(37-22)38(34,35)32-13-11-20(12-14-32)30-16-19-5-2-3-8-23(19)26(27,28)29;1-36-20-4-2-3-18(13-20)24(33)31-16-21-6-8-23(37-21)38(34,35)32-11-9-19(10-12-32)29-14-17-5-7-22(30-15-17)25(26,27)28/h2-10,15,20,30H,11-14,16-17H2,1H3,(H,31,33);2-8,13,15,19,29H,9-12,14,16H2,1H3,(H,31,33)
InChIKeyDKTIFROWNIFPKA-UHFFFAOYSA-N
MW1136.30 g/mol
LogP8.69
Rot. Bonds18

About 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 87632662) has the molecular formula C51H55F6N7O8S4 and a molecular weight of 1136.30 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID87632662
Molecular FormulaC51H55F6N7O8S4
Molecular Weight1136.30 g/mol
Exact Mass1135.29
IUPAC Name3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccc(C(F)(F)F)nc4)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccccc4C(F)(F)F)CC3)s2)c1
InChIInChI=1S/C26H28F3N3O4S2.C25H27F3N4O4S2/c1-36-21-7-4-6-18(15-21)25(33)31-17-22-9-10-24(37-22)38(34,35)32-13-11-20(12-14-32)30-16-19-5-2-3-8-23(19)26(27,28)29;1-36-20-4-2-3-18(13-20)24(33)31-16-21-6-8-23(37-21)38(34,35)32-11-9-19(10-12-32)29-14-17-5-7-22(30-15-17)25(26,27)28/h2-10,15,20,30H,11-14,16-17H2,1H3,(H,31,33);2-8,13,15,19,29H,9-12,14,16H2,1H3,(H,31,33)
InChIKeyDKTIFROWNIFPKA-UHFFFAOYSA-N
XLogP8.69
TPSA188.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.30
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 87632662) is 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccc(C(F)(F)F)nc4)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccccc4C(F)(F)F)CC3)s2)c1.
What is the InChIKey of 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is DKTIFROWNIFPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S2.C25H27F3N4O4S2/c1-36-21-7-4-6-18(15-21)25(33)31-17-22-9-10-24(37-22)38(34,35)32-13-11-20(12-14-32)30-16-19-5-2-3-8-23(19)26(27,28)29;1-36-20-4-2-3-18(13-20)24(33)31-16-21-6-8-23(37-21)38(34,35)32-11-9-19(10-12-32)29-14-17-5-7-22(30-15-17)25(26,27)28/h2-10,15,20,30H,11-14,16-17H2,1H3,(H,31,33);2-8,13,15,19,29H,9-12,14,16H2,1H3,(H,31,33).
What are the key properties of 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1136.30 g/mol, XLogP of 8.69, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 87632662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).