N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

C33H32F3N3O2 — CID 171684796

IUPACN-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC2)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H32F3N3O2/c34-33(35,36)30-9-5-4-8-29(30)31(40)37-27-16-20-38(21-17-27)28-18-22-39(23-19-28)32(41)26-14-12-25(13-15-26)11-10-24-6-2-1-3-7-24/h1-9,12-15,27-28H,16-23H2,(H,37,40)
InChIKeyXRJUTPLVUDDTSP-UHFFFAOYSA-N
MW559.63 g/mol
LogP5.60
Rot. Bonds4

About N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide (PubChem CID 171684796) has the molecular formula C33H32F3N3O2 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
PubChem CID171684796
Molecular FormulaC33H32F3N3O2
Molecular Weight559.63 g/mol
Exact Mass559.24
IUPAC NameN-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC2)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H32F3N3O2/c34-33(35,36)30-9-5-4-8-29(30)31(40)37-27-16-20-38(21-17-27)28-18-22-39(23-19-28)32(41)26-14-12-25(13-15-26)11-10-24-6-2-1-3-7-24/h1-9,12-15,27-28H,16-23H2,(H,37,40)
InChIKeyXRJUTPLVUDDTSP-UHFFFAOYSA-N
XLogP5.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 108555137
N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 108555134
2,6-difluoro-4-methoxy-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]benzamide
CID 171684811
N-[1-(furan-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 38215685
ethyl [4-[4-[[2-(trifluoromethyl)benzoyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930391
N-[1-(2-chloroacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 108561789
2-methoxy-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549236
[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338949
N-[1-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidin-4-yl]piperidin-4-yl]-4-(2-phenylethynyl)benzamide
CID 171684976
3-methyl-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108555379
2-methoxy-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549263
N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47796880

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide (CID 171684796) is N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide is O=C(NC1CCN(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC2)CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is XRJUTPLVUDDTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O2/c34-33(35,36)30-9-5-4-8-29(30)31(40)37-27-16-20-38(21-17-27)28-18-22-39(23-19-28)32(41)26-14-12-25(13-15-26)11-10-24-6-2-1-3-7-24/h1-9,12-15,27-28H,16-23H2,(H,37,40).
What are the key properties of N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide?
N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 559.63 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 171684796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).