4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide

C24H17F3N2O2 — CID 155317109

IUPAC4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide
SMILESC#Cc1ccc(C(=O)NC2(c3ccc(-c4cccnc4OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H17F3N2O2/c1-2-16-5-7-18(8-6-16)21(30)29-23(13-14-23)19-11-9-17(10-12-19)20-4-3-15-28-22(20)31-24(25,26)27/h1,3-12,15H,13-14H2,(H,29,30)
InChIKeyFPFPZOBMXVZAJL-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.05
Rot. Bonds5

About 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide

4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide (PubChem CID 155317109) has the molecular formula C24H17F3N2O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide
PubChem CID155317109
Molecular FormulaC24H17F3N2O2
Molecular Weight422.41 g/mol
Exact Mass422.12
IUPAC Name4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide
SMILESC#Cc1ccc(C(=O)NC2(c3ccc(-c4cccnc4OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H17F3N2O2/c1-2-16-5-7-18(8-6-16)21(30)29-23(13-14-23)19-11-9-17(10-12-19)20-4-3-15-28-22(20)31-24(25,26)27/h1,3-12,15H,13-14H2,(H,29,30)
InChIKeyFPFPZOBMXVZAJL-UHFFFAOYSA-N
XLogP5.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide?
The IUPAC name of 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide (CID 155317109) is 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide.
What is the SMILES notation for 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide?
The canonical SMILES for 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide is C#Cc1ccc(C(=O)NC2(c3ccc(-c4cccnc4OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide?
The InChIKey is FPFPZOBMXVZAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2/c1-2-16-5-7-18(8-6-16)21(30)29-23(13-14-23)19-11-9-17(10-12-19)20-4-3-15-28-22(20)31-24(25,26)27/h1,3-12,15H,13-14H2,(H,29,30).
What are the key properties of 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide?
4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide has a molecular weight of 422.41 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide is sourced from PubChem (CID 155317109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).