N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C25H20F3NO — CID 23628047

IUPACN-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H20F3NO/c26-25(27,28)23-14-11-21(12-15-23)13-16-24(30)29(19-22-9-5-2-6-10-22)18-17-20-7-3-1-4-8-20/h1-12,14-15H,17-19H2
InChIKeyRTLNLJCVPQKXBI-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.33
Rot. Bonds5

About N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 23628047) has the molecular formula C25H20F3NO and a molecular weight of 407.44 g/mol. Its IUPAC name is N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID23628047
Molecular FormulaC25H20F3NO
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC NameN-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H20F3NO/c26-25(27,28)23-14-11-21(12-15-23)13-16-24(30)29(19-22-9-5-2-6-10-22)18-17-20-7-3-1-4-8-20/h1-12,14-15H,17-19H2
InChIKeyRTLNLJCVPQKXBI-UHFFFAOYSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 23628047) is N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is O=C(C#Cc1ccc(C(F)(F)F)cc1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is RTLNLJCVPQKXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO/c26-25(27,28)23-14-11-21(12-15-23)13-16-24(30)29(19-22-9-5-2-6-10-22)18-17-20-7-3-1-4-8-20/h1-12,14-15H,17-19H2.
What are the key properties of N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 407.44 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 23628047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).