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

C23H21Cl2F3N4O3S2 — CID 57443817

IUPAC4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cc3Cl)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2F3N4O3S2/c24-16-3-1-14(2-4-16)22(33)30-13-18-5-6-20(36-18)37(34,35)32-9-7-17(8-10-32)31-21-19(25)11-15(12-29-21)23(26,27)28/h1-6,11-12,17H,7-10,13H2,(H,29,31)(H,30,33)
InChIKeyYBSSDGAXOSIZDI-UHFFFAOYSA-N
MW593.48 g/mol
LogP5.66
Rot. Bonds7

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

4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 57443817) has the molecular formula C23H21Cl2F3N4O3S2 and a molecular weight of 593.48 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID57443817
Molecular FormulaC23H21Cl2F3N4O3S2
Molecular Weight593.48 g/mol
Exact Mass592.04
IUPAC Name4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cc3Cl)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2F3N4O3S2/c24-16-3-1-14(2-4-16)22(33)30-13-18-5-6-20(36-18)37(34,35)32-9-7-17(8-10-32)31-21-19(25)11-15(12-29-21)23(26,27)28/h1-6,11-12,17H,7-10,13H2,(H,29,31)(H,30,33)
InChIKeyYBSSDGAXOSIZDI-UHFFFAOYSA-N
XLogP5.66
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 57443817) is 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cc3Cl)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is YBSSDGAXOSIZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O3S2/c24-16-3-1-14(2-4-16)22(33)30-13-18-5-6-20(36-18)37(34,35)32-9-7-17(8-10-32)31-21-19(25)11-15(12-29-21)23(26,27)28/h1-6,11-12,17H,7-10,13H2,(H,29,31)(H,30,33).
What are the key properties of 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 593.48 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 57443817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).