N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C24H28F3NO2 — CID 162561306

IUPACN-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(C(F)(F)F)cc1)C1(C(=O)CC2CCCCC2)CCCCC1
InChIInChI=1S/C24H28F3NO2/c1-2-22(30)28(20-13-11-19(12-14-20)24(25,26)27)23(15-7-4-8-16-23)21(29)17-18-9-5-3-6-10-18/h1,11-14,18H,3-10,15-17H2
InChIKeyVUYAQABRDQLSOM-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.91
Rot. Bonds5

About N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 162561306) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID162561306
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC NameN-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(C(F)(F)F)cc1)C1(C(=O)CC2CCCCC2)CCCCC1
InChIInChI=1S/C24H28F3NO2/c1-2-22(30)28(20-13-11-19(12-14-20)24(25,26)27)23(15-7-4-8-16-23)21(29)17-18-9-5-3-6-10-18/h1,11-14,18H,3-10,15-17H2
InChIKeyVUYAQABRDQLSOM-UHFFFAOYSA-N
XLogP5.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 162561306) is N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide is C#CC(=O)N(c1ccc(C(F)(F)F)cc1)C1(C(=O)CC2CCCCC2)CCCCC1.
What is the InChIKey of N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is VUYAQABRDQLSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-2-22(30)28(20-13-11-19(12-14-20)24(25,26)27)23(15-7-4-8-16-23)21(29)17-18-9-5-3-6-10-18/h1,11-14,18H,3-10,15-17H2.
What are the key properties of N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 419.49 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyclohexylacetyl)cyclohexyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 162561306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).