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

C25H27F3N4O4S2 — CID 57443955

IUPAC3-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
InChIInChI=1S/C25H27F3N4O4S2/c1-36-20-4-2-3-18(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/h2-8,13,15,19,29H,9-12,14,16H2,1H3,(H,31,33)
InChIKeyWQYNKWNGMHSGNT-UHFFFAOYSA-N
MW568.64 g/mol
LogP4.04
Rot. Bonds9

About 3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]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 57443955) has the molecular formula C25H27F3N4O4S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is 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-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID57443955
Molecular FormulaC25H27F3N4O4S2
Molecular Weight568.64 g/mol
Exact Mass568.14
IUPAC Name3-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
InChIInChI=1S/C25H27F3N4O4S2/c1-36-20-4-2-3-18(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/h2-8,13,15,19,29H,9-12,14,16H2,1H3,(H,31,33)
InChIKeyWQYNKWNGMHSGNT-UHFFFAOYSA-N
XLogP4.04
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 57443955) is 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-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 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.
What is the InChIKey of 3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is WQYNKWNGMHSGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S2/c1-36-20-4-2-3-18(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/h2-8,13,15,19,29H,9-12,14,16H2,1H3,(H,31,33).
What are the key properties of 3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]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 568.64 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 57443955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).