N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide

C33H33F2N3O2S — CID 171684976

IUPACN-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide
SMILESO=C(NC1CCN(C2CCN(C(=O)CSc3ccc(F)cc3F)CC2)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C33H33F2N3O2S/c34-27-12-13-31(30(35)22-27)41-23-32(39)38-20-16-29(17-21-38)37-18-14-28(15-19-37)36-33(40)26-10-8-25(9-11-26)7-6-24-4-2-1-3-5-24/h1-5,8-13,22,28-29H,14-21,23H2,(H,36,40)
InChIKeyGPAPKDSQECXENL-UHFFFAOYSA-N
MW573.71 g/mol
LogP5.34
Rot. Bonds6

About N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide

N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 171684976) has the molecular formula C33H33F2N3O2S and a molecular weight of 573.71 g/mol. Its IUPAC name is N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide
PubChem CID171684976
Molecular FormulaC33H33F2N3O2S
Molecular Weight573.71 g/mol
Exact Mass573.23
IUPAC NameN-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide
SMILESO=C(NC1CCN(C2CCN(C(=O)CSc3ccc(F)cc3F)CC2)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C33H33F2N3O2S/c34-27-12-13-31(30(35)22-27)41-23-32(39)38-20-16-29(17-21-38)37-18-14-28(15-19-37)36-33(40)26-10-8-25(9-11-26)7-6-24-4-2-1-3-5-24/h1-5,8-13,22,28-29H,14-21,23H2,(H,36,40)
InChIKeyGPAPKDSQECXENL-UHFFFAOYSA-N
XLogP5.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide
CID 171684811
N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 171684796
N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]benzamide
CID 33308755
N-(1-cyclopropylpiperidin-4-yl)-4-phenylbenzamide
CID 26131227
N-cyclopropyl-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]benzamide
CID 9046628
N-[2-(4-benzamidopiperidin-1-yl)-2-oxoethyl]benzamide
CID 34423890
N-[1-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]piperidin-4-yl]benzamide
CID 33308748
N-[1-[1-(2-phenylbutanoyl)piperidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
CID 171684982
N-cyclopropyl-4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]benzamide
CID 46584778
N-[1-[2-(methylamino)acetyl]piperidin-4-yl]benzamide
CID 119698218
N-[1-(3-aminobutanoyl)piperidin-4-yl]-4-fluorobenzamide;hydrochloride
CID 119709967
N-[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]benzamide
CID 119949242

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide (CID 171684976) is N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide is O=C(NC1CCN(C2CCN(C(=O)CSc3ccc(F)cc3F)CC2)CC1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is GPAPKDSQECXENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O2S/c34-27-12-13-31(30(35)22-27)41-23-32(39)38-20-16-29(17-21-38)37-18-14-28(15-19-37)36-33(40)26-10-8-25(9-11-26)7-6-24-4-2-1-3-5-24/h1-5,8-13,22,28-29H,14-21,23H2,(H,36,40).
What are the key properties of N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide?
N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 573.71 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 171684976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).