6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide

C36H38F3N5O3S — CID 143481861

IUPAC6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide
SMILESO=C(CC1CCN(c2ccc(Oc3ccc(S(=O)Nc4ccc(C(F)(F)F)cc4)cn3)cc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H38F3N5O3S/c37-36(38,39)29-6-8-30(9-7-29)41-48(46)33-14-15-34(40-25-33)47-32-12-10-31(11-13-32)43-18-16-27(17-19-43)24-35(45)44-22-20-42(21-23-44)26-28-4-2-1-3-5-28/h1-15,25,27,41H,16-24,26H2
InChIKeyZKHDUFJDDVIRPT-UHFFFAOYSA-N
MW677.79 g/mol
LogP6.98
Rot. Bonds10

About 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide

6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide (PubChem CID 143481861) has the molecular formula C36H38F3N5O3S and a molecular weight of 677.79 g/mol. Its IUPAC name is 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide.

Molecular Properties

Compound Name6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide
PubChem CID143481861
Molecular FormulaC36H38F3N5O3S
Molecular Weight677.79 g/mol
Exact Mass677.26
IUPAC Name6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide
SMILESO=C(CC1CCN(c2ccc(Oc3ccc(S(=O)Nc4ccc(C(F)(F)F)cc4)cn3)cc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H38F3N5O3S/c37-36(38,39)29-6-8-30(9-7-29)41-48(46)33-14-15-34(40-25-33)47-32-12-10-31(11-13-32)43-18-16-27(17-19-43)24-35(45)44-22-20-42(21-23-44)26-28-4-2-1-3-5-28/h1-15,25,27,41H,16-24,26H2
InChIKeyZKHDUFJDDVIRPT-UHFFFAOYSA-N
XLogP6.98
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide?
The IUPAC name of 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide (CID 143481861) is 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide.
What is the SMILES notation for 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide?
The canonical SMILES for 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide is O=C(CC1CCN(c2ccc(Oc3ccc(S(=O)Nc4ccc(C(F)(F)F)cc4)cn3)cc2)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide?
The InChIKey is ZKHDUFJDDVIRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O3S/c37-36(38,39)29-6-8-30(9-7-29)41-48(46)33-14-15-34(40-25-33)47-32-12-10-31(11-13-32)43-18-16-27(17-19-43)24-35(45)44-22-20-42(21-23-44)26-28-4-2-1-3-5-28/h1-15,25,27,41H,16-24,26H2.
What are the key properties of 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide?
6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide has a molecular weight of 677.79 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide is sourced from PubChem (CID 143481861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).